REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N -0.681 119.889 120.570 0.000 0.000 2.693 2 I HA 0.901 5.070 4.170 -0.002 0.000 0.303 2 I C -0.985 175.134 176.117 0.004 0.000 1.025 2 I CA -1.201 60.101 61.300 0.004 0.000 1.086 2 I CB 2.037 40.042 38.000 0.008 0.000 1.268 2 I HN 0.442 nan 8.210 nan 0.000 0.440 3 V N 5.533 125.451 119.914 0.007 0.000 2.398 3 V HA 0.376 4.495 4.120 -0.002 0.000 0.286 3 V C 0.102 176.206 176.094 0.016 0.000 1.026 3 V CA -0.609 61.696 62.300 0.008 0.000 0.868 3 V CB 1.491 33.318 31.823 0.007 0.000 0.982 3 V HN 0.563 nan 8.190 nan 0.000 0.443 4 V N 3.937 123.859 119.914 0.013 0.000 2.398 4 V HA 0.360 4.479 4.120 -0.002 0.000 0.286 4 V C 0.402 176.504 176.094 0.013 0.000 1.026 4 V CA -0.277 62.032 62.300 0.015 0.000 0.868 4 V CB 1.904 33.735 31.823 0.013 0.000 0.982 4 V HN 0.901 nan 8.190 nan 0.000 0.443 5 S N 3.444 119.153 115.700 0.014 0.000 2.523 5 S HA 0.529 4.998 4.470 -0.002 0.000 0.275 5 S C 0.618 175.207 174.600 -0.018 0.000 1.281 5 S CA -0.189 58.013 58.200 0.003 0.000 1.050 5 S CB 1.257 64.460 63.200 0.005 0.000 0.937 5 S HN 1.010 nan 8.310 nan 0.000 0.492 6 G N 1.238 110.018 108.800 -0.033 0.000 2.547 6 G HA2 0.345 4.304 3.960 -0.002 0.000 0.291 6 G HA3 0.345 4.304 3.960 -0.002 0.000 0.291 6 G C 1.036 175.851 174.900 -0.142 0.000 1.211 6 G CA -0.270 44.794 45.100 -0.060 0.000 0.950 6 G HN 0.719 nan 8.290 nan 0.000 0.504 7 S N -1.168 114.367 115.700 -0.276 0.000 2.406 7 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 7 S C 1.704 176.122 174.600 -0.304 0.000 1.020 7 S CA 1.069 58.977 58.200 -0.486 0.000 0.965 7 S CB -0.141 62.336 63.200 -1.206 0.000 0.798 7 S HN 0.630 nan 8.310 nan 0.000 0.488 8 Q N 0.562 120.239 119.800 -0.205 0.000 2.403 8 Q HA 0.301 4.640 4.340 -0.002 0.000 0.203 8 Q C 0.158 176.100 176.000 -0.096 0.000 0.932 8 Q CA 0.229 55.946 55.803 -0.143 0.000 0.945 8 Q CB 0.324 28.994 28.738 -0.114 0.000 1.045 8 Q HN 0.451 nan 8.270 nan 0.000 0.511 9 S N 0.079 115.734 115.700 -0.076 0.000 2.794 9 S HA 0.137 4.606 4.470 -0.002 0.000 0.244 9 S C 0.550 175.137 174.600 -0.021 0.000 1.045 9 S CA -0.290 57.888 58.200 -0.036 0.000 1.114 9 S CB 0.499 63.691 63.200 -0.014 0.000 1.085 9 S HN 0.260 nan 8.310 nan 0.000 0.488 10 Q N 1.771 121.547 119.800 -0.040 0.000 2.135 10 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 10 Q C 2.092 178.108 176.000 0.027 0.000 0.981 10 Q CA 1.143 56.934 55.803 -0.021 0.000 0.856 10 Q CB -0.094 28.611 28.738 -0.056 0.000 0.902 10 Q HN 0.526 nan 8.270 nan 0.000 0.425 11 N N 0.432 119.149 118.700 0.028 0.000 2.376 11 N HA -0.108 4.631 4.740 -0.002 0.000 0.177 11 N C 1.750 177.345 175.510 0.142 0.000 1.024 11 N CA 0.363 53.468 53.050 0.092 0.000 0.893 11 N CB 0.208 38.727 38.487 0.052 0.000 0.980 11 N HN 0.177 nan 8.380 nan 0.000 0.439 12 L N 1.579 122.846 121.223 0.074 0.000 2.109 12 L HA 0.125 4.464 4.340 -0.002 0.000 0.207 12 L C 2.360 179.264 176.870 0.056 0.000 1.086 12 L CA 1.585 56.458 54.840 0.054 0.000 0.760 12 L CB -0.959 41.117 42.059 0.028 0.000 0.910 12 L HN 0.144 nan 8.230 nan 0.000 0.437 13 A N -0.809 122.050 122.820 0.065 0.000 1.933 13 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 13 A C 2.251 179.894 177.584 0.098 0.000 1.175 13 A CA 1.834 53.907 52.037 0.060 0.000 0.628 13 A CB -1.149 17.882 19.000 0.053 0.000 0.814 13 A HN 0.554 nan 8.150 nan 0.000 0.444 14 F N 0.801 120.741 119.950 -0.017 0.000 2.102 14 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 14 F C 2.090 177.883 175.800 -0.011 0.000 1.105 14 F CA 2.086 60.078 58.000 -0.013 0.000 1.239 14 F CB -0.306 38.686 39.000 -0.013 0.000 0.991 14 F HN 0.118 nan 8.300 nan 0.000 0.474 15 K N -0.071 120.259 120.400 -0.116 0.000 2.057 15 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 15 K C 2.082 178.568 176.600 -0.189 0.000 1.049 15 K CA 1.618 57.769 56.287 -0.227 0.000 0.931 15 K CB -0.594 31.876 32.500 -0.050 0.000 0.714 15 K HN 0.213 nan 8.250 nan 0.000 0.440 16 V N 1.266 121.121 119.914 -0.099 0.000 2.307 16 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 16 V C 2.290 178.325 176.094 -0.097 0.000 1.045 16 V CA 2.051 64.304 62.300 -0.079 0.000 1.024 16 V CB -0.566 31.232 31.823 -0.041 0.000 0.651 16 V HN 0.366 nan 8.190 nan 0.000 0.449 17 A N -0.795 121.966 122.820 -0.098 0.000 2.070 17 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 17 A C 2.276 179.775 177.584 -0.142 0.000 1.159 17 A CA 1.990 53.975 52.037 -0.087 0.000 0.656 17 A CB -0.391 18.588 19.000 -0.034 0.000 0.800 17 A HN 0.532 nan 8.150 nan 0.000 0.453 18 K N -0.396 119.848 120.400 -0.259 0.000 2.031 18 K HA 0.079 4.398 4.320 -0.002 0.000 0.205 18 K C 1.808 178.304 176.600 -0.172 0.000 1.049 18 K CA 0.965 57.078 56.287 -0.289 0.000 0.939 18 K CB -0.251 31.946 32.500 -0.505 0.000 0.717 18 K HN 0.459 nan 8.250 nan 0.000 0.438 19 L N 0.813 121.945 121.223 -0.151 0.000 2.083 19 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 19 L C 1.945 178.770 176.870 -0.076 0.000 1.083 19 L CA 1.005 55.785 54.840 -0.099 0.000 0.752 19 L CB -0.241 41.768 42.059 -0.084 0.000 0.899 19 L HN 0.236 nan 8.230 nan 0.000 0.433 20 L N -0.183 120.995 121.223 -0.075 0.000 2.610 20 L HA -0.029 4.310 4.340 -0.002 0.000 0.232 20 L C 0.543 177.383 176.870 -0.050 0.000 1.149 20 L CA -0.044 54.764 54.840 -0.055 0.000 0.872 20 L CB -0.723 41.307 42.059 -0.047 0.000 0.992 20 L HN 0.443 nan 8.230 nan 0.000 0.447 21 N N 0.575 119.238 118.700 -0.061 0.000 2.705 21 N HA -0.175 4.564 4.740 -0.002 0.000 0.255 21 N C -0.628 174.862 175.510 -0.034 0.000 1.008 21 N CA 0.958 53.979 53.050 -0.049 0.000 0.742 21 N CB -0.645 37.819 38.487 -0.037 0.000 0.906 21 N HN 0.217 nan 8.380 nan 0.000 0.541 22 T N 0.416 114.948 114.554 -0.036 0.000 2.906 22 T HA 0.366 4.715 4.350 -0.002 0.000 0.295 22 T C -0.398 174.298 174.700 -0.006 0.000 1.075 22 T CA -0.839 61.251 62.100 -0.018 0.000 1.005 22 T CB 1.797 70.656 68.868 -0.016 0.000 1.136 22 T HN 0.303 nan 8.240 nan 0.000 0.498 23 K N 1.500 121.907 120.400 0.011 0.000 2.174 23 K HA 0.470 4.789 4.320 -0.002 0.000 0.275 23 K C -0.701 175.925 176.600 0.043 0.000 1.015 23 K CA -0.726 55.581 56.287 0.033 0.000 0.933 23 K CB 0.614 33.133 32.500 0.032 0.000 1.025 23 K HN 0.322 nan 8.250 nan 0.000 0.463 24 L N 3.842 125.110 121.223 0.076 0.000 2.361 24 L HA 0.111 4.450 4.340 -0.002 0.000 0.278 24 L C -0.463 176.439 176.870 0.055 0.000 1.113 24 L CA 0.715 55.603 54.840 0.080 0.000 0.849 24 L CB 0.848 42.993 42.059 0.144 0.000 1.155 24 L HN 0.628 nan 8.230 nan 0.000 0.452 25 T N 5.322 119.900 114.554 0.039 0.000 2.761 25 T HA 0.069 4.418 4.350 -0.002 0.000 0.287 25 T C 0.410 175.127 174.700 0.029 0.000 0.931 25 T CA -0.171 61.946 62.100 0.029 0.000 1.164 25 T CB -0.324 68.557 68.868 0.021 0.000 0.876 25 T HN 0.457 nan 8.240 nan 0.000 0.534 26 R N 3.603 124.119 120.500 0.027 0.000 2.480 26 R HA 0.175 4.514 4.340 -0.002 0.000 0.303 26 R C -1.062 175.252 176.300 0.024 0.000 0.985 26 R CA 0.269 56.384 56.100 0.025 0.000 1.051 26 R CB -0.088 30.226 30.300 0.023 0.000 0.935 26 R HN 0.406 nan 8.270 nan 0.000 0.410 27 V N 5.013 124.943 119.914 0.027 0.000 2.483 27 V HA 0.254 4.373 4.120 -0.002 0.000 0.297 27 V C -0.108 176.016 176.094 0.051 0.000 1.027 27 V CA -0.810 61.507 62.300 0.028 0.000 0.855 27 V CB 1.503 33.340 31.823 0.024 0.000 0.995 27 V HN 0.813 nan 8.190 nan 0.000 0.424 28 E N 3.357 123.587 120.200 0.051 0.000 2.289 28 E HA 0.407 4.756 4.350 -0.002 0.000 0.278 28 E C -1.735 174.942 176.600 0.129 0.000 1.032 28 E CA -0.394 56.062 56.400 0.093 0.000 0.854 28 E CB 1.083 30.849 29.700 0.111 0.000 1.046 28 E HN 0.672 nan 8.360 nan 0.000 0.409 29 Y N 4.440 124.756 120.300 0.026 0.000 2.421 29 Y HA 0.381 4.930 4.550 -0.001 0.000 0.339 29 Y C -1.315 174.608 175.900 0.038 0.000 0.996 29 Y CA -0.643 57.470 58.100 0.021 0.000 1.046 29 Y CB 1.001 39.458 38.460 -0.005 0.000 1.226 29 Y HN 0.539 nan 8.280 nan 0.000 0.445 30 K N 4.123 124.150 120.400 -0.622 0.000 2.571 30 K HA 0.657 4.976 4.320 -0.002 0.000 0.289 30 K C -1.808 174.385 176.600 -0.678 0.000 1.028 30 K CA -1.313 54.650 56.287 -0.540 0.000 0.895 30 K CB 1.673 33.990 32.500 -0.305 0.000 1.534 30 K HN 0.522 nan 8.250 nan 0.000 0.421 31 R N 1.064 121.290 120.500 -0.457 0.000 2.494 31 R HA 0.411 4.750 4.340 -0.002 0.000 0.305 31 R C -0.712 175.423 176.300 -0.276 0.000 0.959 31 R CA -0.688 55.221 56.100 -0.319 0.000 0.864 31 R CB 0.841 31.051 30.300 -0.149 0.000 1.159 31 R HN 0.494 nan 8.270 nan 0.000 0.446 32 F N 2.555 122.453 119.950 -0.086 0.000 2.426 32 F HA 0.140 4.666 4.527 -0.001 0.000 0.309 32 F C -0.726 175.040 175.800 -0.057 0.000 1.246 32 F CA -1.347 56.604 58.000 -0.083 0.000 1.229 32 F CB 0.134 39.096 39.000 -0.063 0.000 1.255 32 F HN 0.369 nan 8.300 nan 0.000 0.558 33 P HA -0.204 nan 4.420 nan 0.000 0.216 33 P C 0.640 177.980 177.300 0.068 0.000 1.150 33 P CA 1.714 64.862 63.100 0.081 0.000 0.843 33 P CB -0.085 31.651 31.700 0.060 0.000 0.787 34 D N -2.863 117.587 120.400 0.084 0.000 2.363 34 D HA -0.059 4.580 4.640 -0.002 0.000 0.226 34 D C 0.619 176.959 176.300 0.066 0.000 1.020 34 D CA 0.226 54.260 54.000 0.057 0.000 0.892 34 D CB -1.041 39.780 40.800 0.036 0.000 0.900 34 D HN 0.070 nan 8.370 nan 0.000 0.531 35 N N -0.678 118.073 118.700 0.085 0.000 2.997 35 N HA -0.185 4.554 4.740 -0.002 0.000 0.214 35 N C -1.008 174.553 175.510 0.085 0.000 0.904 35 N CA 0.657 53.747 53.050 0.066 0.000 1.021 35 N CB -1.214 37.304 38.487 0.051 0.000 1.040 35 N HN 0.408 nan 8.380 nan 0.000 0.573 36 E N 0.681 120.970 120.200 0.148 0.000 2.404 36 E HA 0.180 4.529 4.350 -0.002 0.000 0.261 36 E C 0.428 177.119 176.600 0.152 0.000 1.074 36 E CA -0.017 56.489 56.400 0.177 0.000 0.917 36 E CB 0.808 30.650 29.700 0.235 0.000 0.965 36 E HN 0.268 nan 8.360 nan 0.000 0.433 37 I N 2.386 123.021 120.570 0.108 0.000 2.519 37 I HA 0.072 4.241 4.170 -0.002 0.000 0.287 37 I C -0.436 175.712 176.117 0.052 0.000 1.047 37 I CA -0.167 61.137 61.300 0.007 0.000 1.381 37 I CB 0.301 38.347 38.000 0.077 0.000 1.417 37 I HN 0.471 nan 8.210 nan 0.000 0.540 38 Y N 6.896 127.017 120.300 -0.298 0.000 2.329 38 Y HA 0.575 5.125 4.550 -0.001 0.000 0.328 38 Y C -0.880 174.914 175.900 -0.176 0.000 0.992 38 Y CA -0.894 57.056 58.100 -0.249 0.000 1.151 38 Y CB 1.369 39.459 38.460 -0.616 0.000 1.150 38 Y HN 0.297 nan 8.280 nan 0.000 0.450 39 V N 4.290 123.862 119.914 -0.570 0.000 2.769 39 V HA 0.814 4.933 4.120 -0.002 0.000 0.312 39 V C -1.141 174.581 176.094 -0.620 0.000 1.061 39 V CA -1.014 61.039 62.300 -0.412 0.000 0.931 39 V CB 1.932 33.687 31.823 -0.113 0.000 1.010 39 V HN 0.901 nan 8.190 nan 0.000 0.433 40 R N 3.794 124.071 120.500 -0.372 0.000 2.535 40 R HA 0.570 4.909 4.340 -0.002 0.000 0.274 40 R C -1.694 174.558 176.300 -0.081 0.000 1.090 40 R CA -0.769 55.186 56.100 -0.243 0.000 0.930 40 R CB 1.816 31.989 30.300 -0.213 0.000 1.223 40 R HN 0.780 nan 8.270 nan 0.000 0.441 41 I N 6.205 126.746 120.570 -0.047 0.000 2.347 41 I HA 0.053 4.222 4.170 -0.002 0.000 0.294 41 I C 1.380 177.499 176.117 0.004 0.000 1.090 41 I CA 0.010 61.302 61.300 -0.013 0.000 1.314 41 I CB 0.977 38.973 38.000 -0.007 0.000 1.423 41 I HN 0.602 nan 8.210 nan 0.000 0.503 42 V N 5.246 125.168 119.914 0.014 0.000 2.283 42 V HA -0.132 3.987 4.120 -0.002 0.000 0.243 42 V C 0.926 177.033 176.094 0.021 0.000 1.039 42 V CA 1.342 63.657 62.300 0.024 0.000 1.016 42 V CB -0.384 31.457 31.823 0.030 0.000 0.650 42 V HN 0.649 nan 8.190 nan 0.000 0.449 43 D N 0.443 120.854 120.400 0.019 0.000 2.360 43 D HA 0.174 4.813 4.640 -0.002 0.000 0.242 43 D C 0.281 176.590 176.300 0.015 0.000 1.184 43 D CA -0.065 53.945 54.000 0.017 0.000 0.930 43 D CB 0.375 41.186 40.800 0.018 0.000 1.161 43 D HN 0.326 nan 8.370 nan 0.000 0.447 44 E N 0.573 120.781 120.200 0.014 0.000 2.313 44 E HA 0.259 4.608 4.350 -0.002 0.000 0.276 44 E C -0.142 176.465 176.600 0.012 0.000 1.031 44 E CA -0.200 56.207 56.400 0.013 0.000 0.857 44 E CB 1.322 31.030 29.700 0.012 0.000 1.040 44 E HN 0.291 nan 8.360 nan 0.000 0.408 45 I N 4.133 124.710 120.570 0.011 0.000 2.412 45 I HA 0.069 4.239 4.170 -0.002 0.000 0.279 45 I C 0.921 177.044 176.117 0.009 0.000 1.063 45 I CA -0.411 60.895 61.300 0.010 0.000 1.193 45 I CB 0.308 38.314 38.000 0.010 0.000 1.370 45 I HN 0.312 nan 8.210 nan 0.000 0.479 46 N N 2.992 121.697 118.700 0.009 0.000 2.148 46 N HA -0.073 4.666 4.740 -0.002 0.000 0.186 46 N C 0.753 176.268 175.510 0.007 0.000 1.031 46 N CA 0.682 53.736 53.050 0.008 0.000 0.848 46 N CB -0.069 38.422 38.487 0.007 0.000 1.005 46 N HN 0.540 nan 8.380 nan 0.000 0.427 47 D N 1.927 122.331 120.400 0.006 0.000 2.443 47 D HA -0.089 4.550 4.640 -0.002 0.000 0.234 47 D C -0.152 176.152 176.300 0.006 0.000 1.172 47 D CA 0.327 54.330 54.000 0.005 0.000 0.878 47 D CB 0.616 41.419 40.800 0.004 0.000 1.204 47 D HN 0.253 nan 8.370 nan 0.000 0.453 48 D N 1.321 121.724 120.400 0.006 0.000 2.501 48 D HA 0.089 4.728 4.640 -0.002 0.000 0.226 48 D C -0.102 176.203 176.300 0.008 0.000 1.198 48 D CA -0.210 53.794 54.000 0.008 0.000 0.830 48 D CB 0.005 40.810 40.800 0.008 0.000 1.014 48 D HN 0.341 nan 8.370 nan 0.000 0.496 49 E N 0.342 120.546 120.200 0.006 0.000 2.283 49 E HA 0.581 4.930 4.350 -0.002 0.000 0.258 49 E C -1.561 175.042 176.600 0.004 0.000 0.893 49 E CA -0.688 55.715 56.400 0.005 0.000 0.798 49 E CB 1.803 31.504 29.700 0.002 0.000 1.242 49 E HN 0.205 nan 8.360 nan 0.000 0.414 50 A N 3.031 125.855 122.820 0.007 0.000 2.356 50 A HA 0.708 5.027 4.320 -0.002 0.000 0.323 50 A C -0.965 176.622 177.584 0.004 0.000 1.119 50 A CA -0.590 51.451 52.037 0.006 0.000 0.790 50 A CB 1.648 20.654 19.000 0.010 0.000 1.273 50 A HN 0.323 nan 8.150 nan 0.000 0.452 51 V N 2.778 122.692 119.914 0.001 0.000 2.407 51 V HA 0.344 4.464 4.120 -0.002 0.000 0.291 51 V C -0.458 175.635 176.094 -0.000 0.000 1.018 51 V CA -0.105 62.192 62.300 -0.005 0.000 0.842 51 V CB 1.132 32.948 31.823 -0.013 0.000 0.996 51 V HN 0.715 nan 8.190 nan 0.000 0.426 52 I N 5.953 126.524 120.570 0.001 0.000 2.315 52 I HA 0.450 4.619 4.170 -0.002 0.000 0.291 52 I C -0.429 175.687 176.117 -0.002 0.000 1.006 52 I CA -0.228 61.076 61.300 0.006 0.000 1.265 52 I CB 1.346 39.357 38.000 0.019 0.000 1.387 52 I HN 0.449 nan 8.210 nan 0.000 0.475 53 I N 6.417 126.987 120.570 -0.000 0.000 2.390 53 I HA 0.291 4.460 4.170 -0.002 0.000 0.283 53 I C -0.561 175.555 176.117 -0.002 0.000 1.016 53 I CA -0.247 61.051 61.300 -0.003 0.000 1.151 53 I CB 1.014 39.013 38.000 -0.001 0.000 1.293 53 I HN 0.527 nan 8.210 nan 0.000 0.458 54 N N 3.816 122.517 118.700 0.002 0.000 2.571 54 N HA 0.171 4.910 4.740 -0.002 0.000 0.286 54 N C -0.619 174.904 175.510 0.021 0.000 1.138 54 N CA -0.215 52.836 53.050 0.001 0.000 0.859 54 N CB 1.571 40.061 38.487 0.006 0.000 1.414 54 N HN 0.424 nan 8.380 nan 0.000 0.529 55 T N 1.159 115.728 114.554 0.025 0.000 2.813 55 T HA 0.186 4.535 4.350 -0.002 0.000 0.297 55 T C -0.085 174.664 174.700 0.082 0.000 1.036 55 T CA 0.120 62.262 62.100 0.071 0.000 1.044 55 T CB 0.363 69.278 68.868 0.078 0.000 0.993 55 T HN 0.445 nan 8.240 nan 0.000 0.535 56 Q N 2.486 122.393 119.800 0.178 0.000 2.769 56 Q HA 0.246 4.585 4.340 -0.002 0.000 0.375 56 Q C 0.928 177.069 176.000 0.235 0.000 0.996 56 Q CA -0.408 55.509 55.803 0.190 0.000 1.042 56 Q CB 0.759 29.616 28.738 0.199 0.000 1.329 56 Q HN 0.635 nan 8.270 nan 0.000 0.427 57 K N 1.064 121.449 120.400 -0.025 0.000 2.103 57 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 57 K C 0.113 176.654 176.600 -0.098 0.000 1.052 57 K CA 0.831 56.932 56.287 -0.309 0.000 0.945 57 K CB 0.431 32.477 32.500 -0.757 0.000 0.722 57 K HN 0.233 nan 8.250 nan 0.000 0.443 58 N N 2.350 121.021 118.700 -0.049 0.000 2.949 58 N HA 0.034 4.773 4.740 -0.002 0.000 0.243 58 N C -0.026 175.526 175.510 0.071 0.000 1.113 58 N CA -0.006 53.049 53.050 0.008 0.000 0.980 58 N CB 1.459 39.946 38.487 0.001 0.000 1.256 58 N HN 0.160 nan 8.380 nan 0.000 0.508 59 Q N 0.971 120.829 119.800 0.097 0.000 1.968 59 Q HA -0.258 4.081 4.340 -0.002 0.000 0.216 59 Q C 1.274 177.399 176.000 0.208 0.000 1.037 59 Q CA 1.983 57.875 55.803 0.149 0.000 0.889 59 Q CB -0.255 28.511 28.738 0.047 0.000 0.998 59 Q HN 0.445 nan 8.270 nan 0.000 0.417 60 N N 0.317 119.141 118.700 0.206 0.000 2.104 60 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 60 N C 1.251 176.839 175.510 0.130 0.000 1.024 60 N CA 1.450 54.606 53.050 0.176 0.000 0.853 60 N CB -0.472 38.103 38.487 0.148 0.000 1.008 60 N HN 0.287 nan 8.380 nan 0.000 0.424 61 D N 0.964 121.433 120.400 0.115 0.000 2.117 61 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 61 D C 1.855 178.225 176.300 0.118 0.000 0.987 61 D CA 1.205 55.273 54.000 0.114 0.000 0.829 61 D CB -0.349 40.515 40.800 0.107 0.000 0.961 61 D HN 0.254 nan 8.370 nan 0.000 0.460 62 A N 0.598 123.485 122.820 0.112 0.000 1.902 62 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 62 A C 2.384 180.055 177.584 0.145 0.000 1.181 62 A CA 0.891 52.995 52.037 0.112 0.000 0.623 62 A CB -0.676 18.392 19.000 0.113 0.000 0.818 62 A HN 0.196 nan 8.150 nan 0.000 0.443 63 I N -0.573 120.096 120.570 0.164 0.000 2.179 63 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 63 I C 2.331 178.512 176.117 0.106 0.000 1.088 63 I CA 1.215 62.609 61.300 0.158 0.000 1.357 63 I CB -0.331 37.740 38.000 0.118 0.000 1.051 63 I HN 0.151 nan 8.210 nan 0.000 0.409 64 V N 0.855 120.823 119.914 0.090 0.000 2.427 64 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 64 V C 2.484 178.632 176.094 0.090 0.000 1.051 64 V CA 2.111 64.456 62.300 0.075 0.000 1.048 64 V CB -0.688 31.178 31.823 0.073 0.000 0.666 64 V HN 0.531 nan 8.190 nan 0.000 0.456 65 E N 0.018 120.286 120.200 0.114 0.000 2.153 65 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 65 E C 2.095 178.755 176.600 0.100 0.000 0.988 65 E CA 1.805 58.280 56.400 0.125 0.000 0.811 65 E CB -0.143 29.650 29.700 0.154 0.000 0.746 65 E HN 0.578 nan 8.360 nan 0.000 0.466 66 T N 1.021 115.641 114.554 0.109 0.000 2.812 66 T HA -0.053 4.296 4.350 -0.002 0.000 0.264 66 T C 1.851 176.612 174.700 0.102 0.000 1.042 66 T CA 1.187 63.356 62.100 0.116 0.000 1.140 66 T CB -0.157 68.818 68.868 0.179 0.000 0.870 66 T HN 0.188 nan 8.240 nan 0.000 0.445 67 I N 0.935 121.558 120.570 0.090 0.000 2.264 67 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 67 I C 2.112 178.259 176.117 0.049 0.000 1.111 67 I CA 1.259 62.595 61.300 0.061 0.000 1.382 67 I CB -0.334 37.686 38.000 0.033 0.000 1.060 67 I HN 0.229 nan 8.210 nan 0.000 0.418 68 L N -0.285 120.968 121.223 0.050 0.000 2.131 68 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 68 L C 2.462 179.346 176.870 0.023 0.000 1.087 68 L CA 0.914 55.774 54.840 0.034 0.000 0.767 68 L CB -0.476 41.603 42.059 0.034 0.000 0.917 68 L HN 0.238 nan 8.230 nan 0.000 0.441 69 L N -0.830 120.413 121.223 0.034 0.000 2.083 69 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 69 L C 2.755 179.641 176.870 0.026 0.000 1.083 69 L CA 1.035 55.889 54.840 0.024 0.000 0.752 69 L CB -0.602 41.479 42.059 0.036 0.000 0.899 69 L HN 0.380 nan 8.230 nan 0.000 0.433 70 C N -0.220 119.105 119.300 0.041 0.000 2.432 70 C HA -0.208 4.251 4.460 -0.002 0.000 0.277 70 C C 2.542 177.550 174.990 0.030 0.000 1.249 70 C CA 1.151 60.195 59.018 0.043 0.000 1.725 70 C CB -0.747 27.029 27.740 0.060 0.000 2.028 70 C HN 0.607 nan 8.230 nan 0.000 0.477 71 D N 0.517 120.933 120.400 0.026 0.000 2.149 71 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 71 D C 2.074 178.381 176.300 0.012 0.000 0.990 71 D CA 1.566 55.577 54.000 0.019 0.000 0.839 71 D CB -0.054 40.757 40.800 0.017 0.000 0.948 71 D HN 0.441 nan 8.370 nan 0.000 0.460 72 A N -0.404 122.419 122.820 0.004 0.000 1.968 72 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 72 A C 2.231 179.816 177.584 0.002 0.000 1.169 72 A CA 0.640 52.673 52.037 -0.005 0.000 0.638 72 A CB -0.501 18.484 19.000 -0.025 0.000 0.812 72 A HN 0.336 nan 8.150 nan 0.000 0.446 73 L N -1.165 120.063 121.223 0.009 0.000 2.095 73 L HA -0.082 4.257 4.340 -0.002 0.000 0.204 73 L C 2.761 179.639 176.870 0.014 0.000 1.080 73 L CA 0.590 55.437 54.840 0.012 0.000 0.759 73 L CB -0.399 41.670 42.059 0.017 0.000 0.914 73 L HN 0.206 nan 8.230 nan 0.000 0.439 74 R N 0.165 120.675 120.500 0.017 0.000 2.081 74 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 74 R C 1.516 177.825 176.300 0.014 0.000 1.131 74 R CA 1.412 57.523 56.100 0.018 0.000 0.960 74 R CB -0.941 29.372 30.300 0.020 0.000 0.856 74 R HN 0.276 nan 8.270 nan 0.000 0.436 75 D N 0.342 120.749 120.400 0.013 0.000 2.392 75 D HA -0.116 4.523 4.640 -0.002 0.000 0.228 75 D C 0.866 177.172 176.300 0.011 0.000 1.003 75 D CA 0.650 54.657 54.000 0.011 0.000 0.917 75 D CB 0.154 40.961 40.800 0.010 0.000 0.890 75 D HN 0.143 nan 8.370 nan 0.000 0.532 76 E N -1.615 118.591 120.200 0.010 0.000 2.630 76 E HA 0.326 4.675 4.350 -0.002 0.000 0.218 76 E C 0.818 177.424 176.600 0.011 0.000 0.977 76 E CA 0.318 56.724 56.400 0.010 0.000 1.038 76 E CB 0.575 30.281 29.700 0.009 0.000 1.051 76 E HN 0.159 nan 8.360 nan 0.000 0.487 77 G N -0.132 108.675 108.800 0.011 0.000 2.979 77 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.238 77 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.238 77 G C -0.279 174.629 174.900 0.013 0.000 1.805 77 G CA -0.446 44.661 45.100 0.011 0.000 1.389 77 G HN 0.572 nan 8.290 nan 0.000 0.517 78 V N 1.449 121.370 119.914 0.012 0.000 5.273 78 V HA -0.222 3.897 4.120 -0.002 0.000 0.375 78 V C 1.606 177.709 176.094 0.015 0.000 0.716 78 V CA 2.417 64.725 62.300 0.013 0.000 1.405 78 V CB -0.665 31.166 31.823 0.014 0.000 1.646 78 V HN 0.890 nan 8.190 nan 0.000 0.466 79 K N 2.310 122.719 120.400 0.014 0.000 2.305 79 K HA 0.121 4.440 4.320 -0.002 0.000 0.199 79 K C 0.799 177.410 176.600 0.019 0.000 1.047 79 K CA 0.943 57.240 56.287 0.016 0.000 0.976 79 K CB 0.176 32.684 32.500 0.014 0.000 0.765 79 K HN 0.707 nan 8.250 nan 0.000 0.474 80 K N 0.870 121.280 120.400 0.017 0.000 2.507 80 K HA 0.376 4.695 4.320 -0.002 0.000 0.252 80 K C -1.368 175.243 176.600 0.018 0.000 0.943 80 K CA -0.316 55.982 56.287 0.019 0.000 0.808 80 K CB 1.039 33.547 32.500 0.014 0.000 1.142 80 K HN -0.106 nan 8.250 nan 0.000 0.426 81 I N 3.171 123.756 120.570 0.025 0.000 2.389 81 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 81 I C -0.453 175.678 176.117 0.023 0.000 0.999 81 I CA -0.710 60.605 61.300 0.026 0.000 1.129 81 I CB 2.216 40.238 38.000 0.037 0.000 1.288 81 I HN 0.483 nan 8.210 nan 0.000 0.444 82 T N 7.067 121.626 114.554 0.009 0.000 2.758 82 T HA 0.404 4.753 4.350 -0.002 0.000 0.285 82 T C -0.487 174.206 174.700 -0.013 0.000 0.981 82 T CA -0.358 61.737 62.100 -0.007 0.000 0.965 82 T CB 1.269 70.123 68.868 -0.022 0.000 0.927 82 T HN 0.241 nan 8.240 nan 0.000 0.448 83 L N 5.718 126.927 121.223 -0.022 0.000 2.257 83 L HA 0.573 4.912 4.340 -0.002 0.000 0.290 83 L C -0.761 176.063 176.870 -0.077 0.000 1.044 83 L CA -0.329 54.490 54.840 -0.035 0.000 0.810 83 L CB 0.758 42.800 42.059 -0.030 0.000 1.193 83 L HN 0.398 nan 8.230 nan 0.000 0.425 84 V N 5.886 125.765 119.914 -0.058 0.000 2.318 84 V HA 0.630 4.749 4.120 -0.002 0.000 0.271 84 V C 0.481 176.546 176.094 -0.049 0.000 1.030 84 V CA -0.155 62.105 62.300 -0.066 0.000 0.844 84 V CB 0.853 32.649 31.823 -0.045 0.000 1.015 84 V HN 0.921 nan 8.190 nan 0.000 0.460 85 A N 7.015 129.793 122.820 -0.070 0.000 2.786 85 A HA 0.652 4.971 4.320 -0.002 0.000 0.346 85 A C -1.581 176.004 177.584 0.002 0.000 1.265 85 A CA -1.414 50.604 52.037 -0.032 0.000 0.858 85 A CB 0.662 19.619 19.000 -0.072 0.000 1.118 85 A HN 0.607 nan 8.150 nan 0.000 0.482 86 P HA -0.234 nan 4.420 nan 0.000 0.216 86 P C 0.148 177.566 177.300 0.197 0.000 1.167 86 P CA 1.606 64.775 63.100 0.117 0.000 0.933 86 P CB -0.035 31.742 31.700 0.128 0.000 0.793 87 Y N -0.152 120.180 120.300 0.054 0.000 2.353 87 Y HA 0.475 5.024 4.550 -0.002 0.000 0.340 87 Y C -0.595 175.289 175.900 -0.027 0.000 0.972 87 Y CA -1.434 56.633 58.100 -0.056 0.000 1.157 87 Y CB 0.291 38.763 38.460 0.019 0.000 1.157 87 Y HN -0.239 nan 8.280 nan 0.000 0.495 88 L N 7.062 127.995 121.223 -0.484 0.000 2.255 88 L HA 0.703 5.042 4.340 -0.002 0.000 0.289 88 L C 0.003 176.606 176.870 -0.446 0.000 1.046 88 L CA -0.217 54.453 54.840 -0.283 0.000 0.816 88 L CB 0.172 42.184 42.059 -0.079 0.000 1.197 88 L HN 0.808 nan 8.230 nan 0.000 0.427 89 A N 3.788 126.477 122.820 -0.219 0.000 2.429 89 A HA 0.270 4.589 4.320 -0.002 0.000 0.242 89 A C 0.254 177.848 177.584 0.017 0.000 1.088 89 A CA 0.315 52.250 52.037 -0.170 0.000 0.784 89 A CB -0.340 18.666 19.000 0.010 0.000 1.038 89 A HN 0.879 nan 8.150 nan 0.000 0.501 90 Y N -1.708 118.576 120.300 -0.027 0.000 4.753 90 Y HA -0.337 4.213 4.550 -0.002 0.000 0.232 90 Y C 1.839 177.737 175.900 -0.004 0.000 1.029 90 Y CA 1.040 59.135 58.100 -0.008 0.000 1.996 90 Y CB -1.986 36.482 38.460 0.013 0.000 1.602 90 Y HN 0.831 nan 8.280 nan 0.000 0.621 91 A N -0.058 122.794 122.820 0.054 0.000 2.119 91 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 91 A C 2.133 179.786 177.584 0.114 0.000 1.153 91 A CA 1.123 53.219 52.037 0.098 0.000 0.692 91 A CB -0.297 18.742 19.000 0.064 0.000 0.799 91 A HN 0.520 nan 8.150 nan 0.000 0.458 92 R N -0.500 119.979 120.500 -0.034 0.000 2.307 92 R HA 0.027 4.366 4.340 -0.002 0.000 0.199 92 R C 0.112 176.454 176.300 0.071 0.000 1.000 92 R CA 0.309 56.306 56.100 -0.172 0.000 1.023 92 R CB 0.106 30.161 30.300 -0.408 0.000 0.908 92 R HN 0.335 nan 8.270 nan 0.000 0.473 93 Q N 1.093 120.986 119.800 0.154 0.000 3.150 93 Q HA 0.035 4.374 4.340 -0.002 0.000 0.297 93 Q C 0.003 176.189 176.000 0.310 0.000 1.382 93 Q CA 0.157 56.111 55.803 0.253 0.000 1.059 93 Q CB 0.606 29.446 28.738 0.170 0.000 1.559 93 Q HN 0.210 nan 8.270 nan 0.000 0.548 94 D N 1.010 121.686 120.400 0.460 0.000 2.084 94 D HA -0.126 4.513 4.640 -0.002 0.000 0.194 94 D C 0.679 177.196 176.300 0.362 0.000 0.990 94 D CA 1.476 55.745 54.000 0.448 0.000 0.826 94 D CB 0.594 41.731 40.800 0.562 0.000 0.971 94 D HN 0.445 nan 8.370 nan 0.000 0.453 95 K N -0.544 119.952 120.400 0.160 0.000 2.318 95 K HA 0.401 4.720 4.320 -0.002 0.000 0.265 95 K C -0.665 175.868 176.600 -0.112 0.000 1.055 95 K CA -0.867 55.390 56.287 -0.050 0.000 0.896 95 K CB 1.422 33.775 32.500 -0.245 0.000 1.479 95 K HN -0.372 nan 8.250 nan 0.000 0.449 96 K N 1.238 121.568 120.400 -0.117 0.000 2.262 96 K HA 0.184 4.504 4.320 -0.002 0.000 0.288 96 K C -0.324 176.231 176.600 -0.075 0.000 1.090 96 K CA -0.152 56.127 56.287 -0.014 0.000 0.918 96 K CB -0.041 32.455 32.500 -0.007 0.000 1.139 96 K HN 0.395 nan 8.250 nan 0.000 0.462 97 F N 1.055 121.025 119.950 0.033 0.000 2.811 97 F HA 0.062 4.588 4.527 -0.002 0.000 0.301 97 F C 0.560 176.373 175.800 0.021 0.000 1.151 97 F CA 0.160 58.178 58.000 0.031 0.000 1.412 97 F CB 0.130 39.151 39.000 0.034 0.000 1.113 97 F HN 0.409 nan 8.300 nan 0.000 0.579 98 N N -0.684 118.114 118.700 0.163 0.000 2.745 98 N HA 0.149 4.888 4.740 -0.002 0.000 0.256 98 N C -2.999 172.547 175.510 0.060 0.000 1.268 98 N CA -1.140 51.968 53.050 0.097 0.000 0.887 98 N CB 2.261 40.806 38.487 0.096 0.000 1.575 98 N HN -0.350 nan 8.380 nan 0.000 0.496 99 P HA 0.142 nan 4.420 nan 0.000 0.271 99 P C 0.626 177.940 177.300 0.023 0.000 1.226 99 P CA 0.702 63.816 63.100 0.023 0.000 0.765 99 P CB 0.544 32.254 31.700 0.016 0.000 0.835 100 G N 2.292 111.102 108.800 0.017 0.000 2.213 100 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.226 100 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.226 100 G C 0.083 174.992 174.900 0.016 0.000 0.992 100 G CA -0.310 44.797 45.100 0.012 0.000 0.632 100 G HN 0.570 nan 8.290 nan 0.000 0.511 101 E N 0.560 120.780 120.200 0.033 0.000 2.392 101 E HA 0.535 4.884 4.350 -0.002 0.000 0.259 101 E C 0.472 177.086 176.600 0.023 0.000 1.108 101 E CA 0.214 56.640 56.400 0.044 0.000 0.916 101 E CB 1.029 30.787 29.700 0.096 0.000 0.989 101 E HN 0.680 nan 8.360 nan 0.000 0.432 102 A N 2.391 125.219 122.820 0.013 0.000 2.304 102 A HA 0.386 4.705 4.320 -0.002 0.000 0.323 102 A C -0.146 177.423 177.584 -0.025 0.000 1.195 102 A CA -0.616 51.405 52.037 -0.026 0.000 0.826 102 A CB 0.308 19.276 19.000 -0.053 0.000 1.184 102 A HN 0.558 nan 8.150 nan 0.000 0.496 103 I N 3.553 124.078 120.570 -0.075 0.000 2.278 103 I HA 0.005 4.174 4.170 -0.002 0.000 0.300 103 I C 1.190 177.190 176.117 -0.195 0.000 1.174 103 I CA -0.141 61.092 61.300 -0.111 0.000 1.347 103 I CB 0.107 37.989 38.000 -0.197 0.000 1.473 103 I HN 0.790 nan 8.210 nan 0.000 0.595 104 S N 4.278 119.912 115.700 -0.110 0.000 2.369 104 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 104 S C 1.935 176.419 174.600 -0.194 0.000 1.043 104 S CA 1.494 59.599 58.200 -0.159 0.000 1.074 104 S CB -0.213 62.957 63.200 -0.050 0.000 0.962 104 S HN 0.694 nan 8.310 nan 0.000 0.433 105 I N 1.874 122.378 120.570 -0.109 0.000 2.567 105 I HA -0.126 4.044 4.170 -0.002 0.000 0.257 105 I C 2.285 178.188 176.117 -0.356 0.000 1.184 105 I CA 1.126 62.373 61.300 -0.088 0.000 1.451 105 I CB -0.334 37.703 38.000 0.062 0.000 1.089 105 I HN 0.160 nan 8.210 nan 0.000 0.441 106 R N 0.412 120.497 120.500 -0.691 0.000 2.062 106 R HA -0.086 4.253 4.340 -0.002 0.000 0.229 106 R C 2.275 178.264 176.300 -0.519 0.000 1.128 106 R CA 1.360 56.864 56.100 -0.993 0.000 0.960 106 R CB -0.438 29.108 30.300 -1.257 0.000 0.855 106 R HN 0.367 nan 8.270 nan 0.000 0.432 107 A N 1.294 123.879 122.820 -0.391 0.000 1.902 107 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 107 A C 2.199 179.602 177.584 -0.301 0.000 1.181 107 A CA 1.305 53.165 52.037 -0.295 0.000 0.623 107 A CB -0.521 18.325 19.000 -0.257 0.000 0.818 107 A HN 0.369 nan 8.150 nan 0.000 0.443 108 L N -1.043 119.991 121.223 -0.315 0.000 2.240 108 L HA -0.073 4.267 4.340 -0.002 0.000 0.211 108 L C 3.000 179.654 176.870 -0.360 0.000 1.106 108 L CA 0.687 55.301 54.840 -0.377 0.000 0.793 108 L CB -0.513 41.380 42.059 -0.277 0.000 0.927 108 L HN 0.420 nan 8.230 nan 0.000 0.446 109 A N 0.578 123.202 122.820 -0.328 0.000 1.933 109 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 109 A C 2.330 179.708 177.584 -0.344 0.000 1.175 109 A CA 1.619 53.281 52.037 -0.625 0.000 0.628 109 A CB -0.306 17.927 19.000 -1.279 0.000 0.814 109 A HN 0.315 nan 8.150 nan 0.000 0.444 110 K N -0.447 119.785 120.400 -0.279 0.000 2.097 110 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 110 K C 1.760 178.297 176.600 -0.106 0.000 1.049 110 K CA 1.560 57.752 56.287 -0.157 0.000 0.933 110 K CB -0.347 32.062 32.500 -0.151 0.000 0.717 110 K HN 0.565 nan 8.250 nan 0.000 0.442 111 I N -0.241 120.219 120.570 -0.183 0.000 2.233 111 I HA -0.253 3.917 4.170 -0.002 0.000 0.243 111 I C 1.902 177.981 176.117 -0.063 0.000 1.093 111 I CA 1.320 62.517 61.300 -0.173 0.000 1.380 111 I CB -0.363 37.457 38.000 -0.300 0.000 1.067 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 Y N 0.785 121.122 120.300 0.063 0.000 2.207 112 Y HA -0.241 4.308 4.550 -0.001 0.000 0.287 112 Y C 2.891 178.888 175.900 0.162 0.000 1.156 112 Y CA 1.056 59.249 58.100 0.155 0.000 1.182 112 Y CB -0.308 38.343 38.460 0.318 0.000 0.979 112 Y HN 0.105 nan 8.280 nan 0.000 0.521 113 S N -0.010 115.863 115.700 0.287 0.000 2.423 113 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 113 S C 1.351 176.033 174.600 0.137 0.000 1.014 113 S CA 1.124 59.455 58.200 0.219 0.000 0.965 113 S CB -0.188 63.102 63.200 0.151 0.000 0.785 113 S HN 0.509 nan 8.310 nan 0.000 0.495 114 N N 1.207 119.964 118.700 0.095 0.000 2.299 114 N HA 0.202 4.941 4.740 -0.002 0.000 0.187 114 N C 1.289 176.840 175.510 0.069 0.000 1.099 114 N CA 0.358 53.446 53.050 0.063 0.000 0.867 114 N CB 0.202 38.706 38.487 0.027 0.000 0.974 114 N HN 0.624 nan 8.380 nan 0.000 0.477 115 I N -2.855 117.776 120.570 0.101 0.000 4.312 115 I HA 0.247 4.416 4.170 -0.002 0.000 0.324 115 I C 0.175 176.359 176.117 0.112 0.000 1.298 115 I CA -0.222 61.135 61.300 0.096 0.000 1.231 115 I CB 0.523 38.579 38.000 0.094 0.000 1.152 115 I HN -0.230 nan 8.210 nan 0.000 0.421 116 V N -1.675 118.327 119.914 0.146 0.000 2.914 116 V HA 0.551 4.671 4.120 -0.002 0.000 0.314 116 V C -0.286 175.876 176.094 0.115 0.000 1.084 116 V CA -0.544 61.830 62.300 0.123 0.000 0.963 116 V CB 2.004 33.907 31.823 0.133 0.000 1.025 116 V HN 0.045 nan 8.190 nan 0.000 0.432 117 D N 0.943 121.391 120.400 0.080 0.000 2.333 117 D HA 0.148 4.787 4.640 -0.002 0.000 0.208 117 D C 0.400 176.740 176.300 0.067 0.000 0.984 117 D CA 0.849 54.892 54.000 0.072 0.000 0.873 117 D CB 0.826 41.655 40.800 0.048 0.000 0.935 117 D HN 0.680 nan 8.370 nan 0.000 0.521 118 K N 0.454 120.884 120.400 0.050 0.000 2.557 118 K HA 0.342 4.661 4.320 -0.002 0.000 0.261 118 K C -2.206 174.377 176.600 -0.028 0.000 0.932 118 K CA -0.729 55.566 56.287 0.014 0.000 0.829 118 K CB 2.139 34.631 32.500 -0.014 0.000 1.358 118 K HN -0.122 nan 8.250 nan 0.000 0.430 119 L N 5.491 126.658 121.223 -0.092 0.000 2.381 119 L HA 0.587 4.927 4.340 -0.002 0.000 0.274 119 L C -1.602 175.061 176.870 -0.345 0.000 0.988 119 L CA -0.372 54.349 54.840 -0.198 0.000 0.824 119 L CB 1.427 43.355 42.059 -0.218 0.000 1.263 119 L HN 0.626 nan 8.230 nan 0.000 0.410 120 I N 4.234 124.631 120.570 -0.288 0.000 2.406 120 I HA 0.524 4.693 4.170 -0.002 0.000 0.290 120 I C -0.149 175.810 176.117 -0.264 0.000 0.999 120 I CA -0.329 60.788 61.300 -0.304 0.000 1.124 120 I CB 2.065 39.951 38.000 -0.189 0.000 1.289 120 I HN 0.634 nan 8.210 nan 0.000 0.441 121 T N 6.312 120.690 114.554 -0.294 0.000 2.883 121 T HA 0.619 4.968 4.350 -0.002 0.000 0.296 121 T C -1.093 173.582 174.700 -0.042 0.000 1.117 121 T CA -0.538 61.473 62.100 -0.148 0.000 1.006 121 T CB 1.451 70.231 68.868 -0.145 0.000 1.191 121 T HN 0.225 nan 8.240 nan 0.000 0.508 122 I N 3.630 124.240 120.570 0.065 0.000 2.339 122 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 122 I C 0.174 176.421 176.117 0.217 0.000 0.994 122 I CA -0.608 60.761 61.300 0.114 0.000 1.191 122 I CB 0.293 38.356 38.000 0.104 0.000 1.343 122 I HN 0.893 nan 8.210 nan 0.000 0.458 123 N N 4.414 123.215 118.700 0.169 0.000 2.650 123 N HA -0.161 4.578 4.740 -0.002 0.000 0.272 123 N C -2.643 173.039 175.510 0.288 0.000 1.058 123 N CA 0.091 53.255 53.050 0.191 0.000 0.765 123 N CB -1.228 37.263 38.487 0.007 0.000 0.902 123 N HN 0.415 nan 8.380 nan 0.000 0.551 124 P HA -0.012 nan 4.420 nan 0.000 0.272 124 P C 0.785 178.201 177.300 0.194 0.000 1.230 124 P CA -0.164 63.038 63.100 0.169 0.000 0.788 124 P CB 0.581 32.386 31.700 0.174 0.000 0.949 125 H N 0.791 119.915 119.070 0.091 0.000 2.387 125 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 125 H C 0.079 175.482 175.328 0.124 0.000 1.099 125 H CA 1.796 57.914 56.048 0.117 0.000 1.315 125 H CB 0.375 30.187 29.762 0.083 0.000 1.380 125 H HN 0.295 nan 8.280 nan 0.000 0.513 126 E N -1.185 119.042 120.200 0.046 0.000 2.304 126 E HA 0.098 4.448 4.350 -0.002 0.000 0.277 126 E C 0.237 176.807 176.600 -0.051 0.000 0.898 126 E CA 0.399 56.789 56.400 -0.016 0.000 0.764 126 E CB 1.902 31.664 29.700 0.104 0.000 1.216 126 E HN 0.416 nan 8.360 nan 0.000 0.419 127 T N -1.782 112.700 114.554 -0.120 0.000 3.067 127 T HA -0.116 4.233 4.350 -0.002 0.000 0.261 127 T C 1.521 176.101 174.700 -0.201 0.000 1.110 127 T CA 0.813 62.747 62.100 -0.277 0.000 1.113 127 T CB -0.275 68.278 68.868 -0.525 0.000 0.917 127 T HN 0.595 nan 8.240 nan 0.000 0.499 128 H N 2.611 121.584 119.070 -0.161 0.000 2.518 128 H HA -0.009 4.546 4.556 -0.002 0.000 0.289 128 H C 2.018 177.183 175.328 -0.271 0.000 1.051 128 H CA 1.253 57.191 56.048 -0.183 0.000 1.280 128 H CB -0.638 29.032 29.762 -0.155 0.000 1.380 128 H HN 0.642 nan 8.280 nan 0.000 0.566 129 I N 0.626 120.750 120.570 -0.744 0.000 2.953 129 I HA -0.202 3.967 4.170 -0.002 0.000 0.271 129 I C 2.094 177.965 176.117 -0.411 0.000 1.286 129 I CA 1.251 62.216 61.300 -0.559 0.000 1.449 129 I CB -0.373 37.541 38.000 -0.144 0.000 1.086 129 I HN 0.155 nan 8.210 nan 0.000 0.483 130 K N 0.780 120.865 120.400 -0.525 0.000 2.211 130 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 130 K C 1.077 177.629 176.600 -0.080 0.000 1.050 130 K CA 1.327 57.364 56.287 -0.417 0.000 0.945 130 K CB -0.432 31.985 32.500 -0.138 0.000 0.732 130 K HN 0.297 nan 8.250 nan 0.000 0.451 131 D N 1.010 121.252 120.400 -0.263 0.000 2.221 131 D HA -0.142 4.497 4.640 -0.002 0.000 0.204 131 D C 1.369 177.544 176.300 -0.208 0.000 0.982 131 D CA 1.030 54.877 54.000 -0.256 0.000 0.857 131 D CB -0.183 40.390 40.800 -0.379 0.000 0.934 131 D HN 0.279 nan 8.370 nan 0.000 0.475 132 F N -0.257 119.659 119.950 -0.057 0.000 2.661 132 F HA 0.097 4.623 4.527 -0.001 0.000 0.298 132 F C 0.717 176.338 175.800 -0.299 0.000 1.137 132 F CA -0.038 57.837 58.000 -0.208 0.000 1.454 132 F CB -0.534 38.245 39.000 -0.368 0.000 1.103 132 F HN -0.223 nan 8.300 nan 0.000 0.577 133 F N 0.007 119.997 119.950 0.067 0.000 2.408 133 F HA 0.262 4.788 4.527 -0.001 0.000 0.344 133 F C 1.445 177.296 175.800 0.085 0.000 1.112 133 F CA -0.970 57.087 58.000 0.094 0.000 1.096 133 F CB 0.980 40.046 39.000 0.110 0.000 1.129 133 F HN -0.236 nan 8.300 nan 0.000 0.486 134 T N 1.803 116.496 114.554 0.231 0.000 3.235 134 T HA 0.377 4.726 4.350 -0.002 0.000 0.251 134 T C 0.109 174.917 174.700 0.180 0.000 1.060 134 T CA -0.003 62.194 62.100 0.161 0.000 0.949 134 T CB -1.335 67.594 68.868 0.102 0.000 1.020 134 T HN 0.468 nan 8.240 nan 0.000 0.564 135 I N -3.409 117.316 120.570 0.258 0.000 3.174 135 I HA 0.710 4.879 4.170 -0.002 0.000 0.313 135 I C -3.068 173.167 176.117 0.196 0.000 1.155 135 I CA -3.603 57.820 61.300 0.206 0.000 0.977 135 I CB 1.046 39.175 38.000 0.214 0.000 1.248 135 I HN -0.347 nan 8.210 nan 0.000 0.453 136 P HA 0.096 nan 4.420 nan 0.000 0.262 136 P C -1.259 176.084 177.300 0.072 0.000 1.199 136 P CA 0.541 63.692 63.100 0.085 0.000 0.763 136 P CB -0.080 31.639 31.700 0.030 0.000 0.790 137 F N 5.823 125.720 119.950 -0.088 0.000 2.359 137 F HA 0.368 4.894 4.527 -0.001 0.000 0.369 137 F C -0.771 174.996 175.800 -0.054 0.000 1.084 137 F CA -1.010 56.868 58.000 -0.203 0.000 1.096 137 F CB 0.358 39.159 39.000 -0.331 0.000 1.335 137 F HN 0.079 nan 8.300 nan 0.000 0.457 138 I N 6.709 126.980 120.570 -0.500 0.000 2.428 138 I HA 0.255 4.424 4.170 -0.002 0.000 0.296 138 I C -0.757 175.071 176.117 -0.482 0.000 0.985 138 I CA -1.021 60.025 61.300 -0.424 0.000 1.260 138 I CB 0.772 38.587 38.000 -0.307 0.000 1.389 138 I HN 0.538 nan 8.210 nan 0.000 0.484 139 Y N 2.197 122.294 120.300 -0.337 0.000 2.331 139 Y HA 0.805 5.355 4.550 -0.001 0.000 0.326 139 Y C 0.142 175.974 175.900 -0.114 0.000 1.020 139 Y CA -1.096 56.855 58.100 -0.248 0.000 1.136 139 Y CB 0.740 39.111 38.460 -0.149 0.000 1.157 139 Y HN 0.641 nan 8.280 nan 0.000 0.444 140 G N 1.106 109.881 108.800 -0.042 0.000 2.535 140 G HA2 0.417 4.376 3.960 -0.002 0.000 0.303 140 G HA3 0.417 4.376 3.960 -0.002 0.000 0.303 140 G C -1.619 173.303 174.900 0.037 0.000 1.237 140 G CA -0.528 44.546 45.100 -0.043 0.000 0.986 140 G HN 0.683 nan 8.290 nan 0.000 0.494 141 D N -1.583 118.827 120.400 0.017 0.000 2.696 141 D HA 0.536 5.175 4.640 -0.002 0.000 0.251 141 D C 0.595 176.886 176.300 -0.014 0.000 1.188 141 D CA -0.201 53.815 54.000 0.026 0.000 0.876 141 D CB 1.753 42.594 40.800 0.067 0.000 1.334 141 D HN 0.352 nan 8.370 nan 0.000 0.540 142 A N 2.903 125.690 122.820 -0.056 0.000 2.238 142 A HA 0.135 4.454 4.320 -0.002 0.000 0.210 142 A C 1.951 179.502 177.584 -0.055 0.000 1.179 142 A CA 0.238 52.236 52.037 -0.064 0.000 0.827 142 A CB -0.139 18.801 19.000 -0.101 0.000 0.856 142 A HN 0.482 nan 8.150 nan 0.000 0.488 143 V N 1.023 120.897 119.914 -0.067 0.000 2.317 143 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 143 V C -0.114 176.011 176.094 0.052 0.000 1.065 143 V CA 2.823 65.111 62.300 -0.019 0.000 1.049 143 V CB -1.489 30.345 31.823 0.018 0.000 0.651 143 V HN 0.375 nan 8.190 nan 0.000 0.450 144 P HA -0.137 nan 4.420 nan 0.000 0.215 144 P C 1.565 178.889 177.300 0.040 0.000 1.153 144 P CA 1.295 64.421 63.100 0.042 0.000 0.853 144 P CB -0.050 31.665 31.700 0.025 0.000 0.788 145 K N -0.953 119.464 120.400 0.028 0.000 2.211 145 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 145 K C 1.928 178.571 176.600 0.071 0.000 1.050 145 K CA 0.972 57.280 56.287 0.035 0.000 0.945 145 K CB -0.967 31.541 32.500 0.013 0.000 0.732 145 K HN 0.134 nan 8.250 nan 0.000 0.451 146 L N -0.453 120.818 121.223 0.080 0.000 2.044 146 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 146 L C 2.317 179.294 176.870 0.179 0.000 1.075 146 L CA 1.149 56.081 54.840 0.153 0.000 0.747 146 L CB -0.558 41.603 42.059 0.170 0.000 0.903 146 L HN 0.156 nan 8.230 nan 0.000 0.435 147 A N -0.004 122.901 122.820 0.141 0.000 1.883 147 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 147 A C 2.149 179.675 177.584 -0.097 0.000 1.186 147 A CA 2.005 54.035 52.037 -0.010 0.000 0.624 147 A CB -0.537 18.504 19.000 0.068 0.000 0.822 147 A HN 0.425 nan 8.150 nan 0.000 0.444 148 E N -1.859 118.335 120.200 -0.010 0.000 2.110 148 E HA -0.206 4.144 4.350 -0.002 0.000 0.193 148 E C 1.804 178.389 176.600 -0.024 0.000 0.988 148 E CA 1.389 57.777 56.400 -0.021 0.000 0.804 148 E CB -0.305 29.400 29.700 0.010 0.000 0.745 148 E HN 0.774 nan 8.360 nan 0.000 0.458 149 Y N 0.598 120.851 120.300 -0.077 0.000 2.128 149 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 149 Y C 2.058 177.896 175.900 -0.104 0.000 1.154 149 Y CA 1.740 59.802 58.100 -0.064 0.000 1.149 149 Y CB -0.142 38.304 38.460 -0.024 0.000 0.976 149 Y HN 0.023 nan 8.280 nan 0.000 0.505 150 V N -0.472 119.344 119.914 -0.163 0.000 3.235 150 V HA -0.043 4.077 4.120 -0.002 0.000 0.259 150 V C 2.048 177.954 176.094 -0.313 0.000 1.133 150 V CA 1.255 63.375 62.300 -0.301 0.000 1.128 150 V CB -0.730 30.830 31.823 -0.438 0.000 0.757 150 V HN 0.461 nan 8.190 nan 0.000 0.469 151 K N 1.709 121.944 120.400 -0.274 0.000 2.211 151 K HA -0.290 4.029 4.320 -0.002 0.000 0.204 151 K C 1.703 178.209 176.600 -0.157 0.000 1.047 151 K CA 2.430 58.599 56.287 -0.197 0.000 0.935 151 K CB -0.609 31.808 32.500 -0.139 0.000 0.728 151 K HN 0.537 nan 8.250 nan 0.000 0.452 152 D N 1.475 121.765 120.400 -0.183 0.000 2.149 152 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 152 D C 1.005 177.216 176.300 -0.148 0.000 0.972 152 D CA 1.053 54.957 54.000 -0.160 0.000 0.835 152 D CB 0.148 40.829 40.800 -0.198 0.000 0.966 152 D HN 0.373 nan 8.370 nan 0.000 0.476 153 K N 0.277 120.573 120.400 -0.173 0.000 2.593 153 K HA 0.213 4.532 4.320 -0.002 0.000 0.208 153 K C -0.501 176.054 176.600 -0.076 0.000 1.051 153 K CA -0.280 55.935 56.287 -0.120 0.000 1.111 153 K CB 0.338 32.759 32.500 -0.132 0.000 0.849 153 K HN 0.198 nan 8.250 nan 0.000 0.479 154 L N 1.841 123.018 121.223 -0.077 0.000 2.446 154 L HA 0.250 4.589 4.340 -0.002 0.000 0.268 154 L C -0.874 175.979 176.870 -0.028 0.000 0.975 154 L CA -0.909 53.907 54.840 -0.039 0.000 0.848 154 L CB 1.943 43.978 42.059 -0.040 0.000 1.225 154 L HN 0.072 nan 8.230 nan 0.000 0.410 155 N N 2.949 121.643 118.700 -0.011 0.000 2.406 155 N HA -0.032 4.707 4.740 -0.002 0.000 0.274 155 N C -0.049 175.464 175.510 0.005 0.000 1.249 155 N CA 0.295 53.342 53.050 -0.006 0.000 0.951 155 N CB 0.217 38.703 38.487 -0.002 0.000 1.241 155 N HN 0.494 nan 8.380 nan 0.000 0.485 156 D N 2.566 122.967 120.400 0.002 0.000 3.163 156 D HA -0.151 4.488 4.640 -0.002 0.000 0.207 156 D C -2.391 173.926 176.300 0.029 0.000 1.209 156 D CA 0.178 54.186 54.000 0.013 0.000 0.905 156 D CB 0.120 40.928 40.800 0.013 0.000 0.832 156 D HN 0.468 nan 8.370 nan 0.000 0.387 157 P HA 0.527 nan 4.420 nan 0.000 0.314 157 P C -0.089 177.266 177.300 0.092 0.000 1.306 157 P CA -0.823 62.319 63.100 0.071 0.000 0.782 157 P CB 0.824 32.578 31.700 0.091 0.000 1.337 158 I N -2.536 118.106 120.570 0.120 0.000 2.498 158 I HA 0.509 4.678 4.170 -0.002 0.000 0.290 158 I C -0.573 175.656 176.117 0.187 0.000 1.032 158 I CA -1.435 59.945 61.300 0.133 0.000 1.073 158 I CB 2.063 40.118 38.000 0.092 0.000 1.251 158 I HN -0.120 nan 8.210 nan 0.000 0.426 159 V N 6.500 126.551 119.914 0.229 0.000 2.546 159 V HA 0.427 4.546 4.120 -0.002 0.000 0.284 159 V C 0.199 176.405 176.094 0.187 0.000 1.050 159 V CA -0.295 62.157 62.300 0.254 0.000 0.981 159 V CB 1.340 33.343 31.823 0.300 0.000 0.990 159 V HN 0.548 nan 8.190 nan 0.000 0.474 160 L N 3.704 124.990 121.223 0.105 0.000 2.386 160 L HA 0.754 5.093 4.340 -0.002 0.000 0.271 160 L C -0.041 176.872 176.870 0.071 0.000 0.993 160 L CA -0.692 54.207 54.840 0.098 0.000 0.819 160 L CB 2.090 44.188 42.059 0.064 0.000 1.294 160 L HN 0.722 nan 8.230 nan 0.000 0.414 161 A N 4.157 127.057 122.820 0.134 0.000 2.260 161 A HA 0.591 4.910 4.320 -0.002 0.000 0.314 161 A C -2.005 175.654 177.584 0.125 0.000 1.257 161 A CA -1.498 50.611 52.037 0.121 0.000 0.871 161 A CB 0.873 19.950 19.000 0.129 0.000 1.166 161 A HN 0.545 nan 8.150 nan 0.000 0.522 162 P HA -0.179 nan 4.420 nan 0.000 0.217 162 P C -0.077 177.285 177.300 0.103 0.000 1.158 162 P CA 2.131 65.274 63.100 0.072 0.000 0.887 162 P CB 0.002 31.732 31.700 0.051 0.000 0.792 163 D N -3.741 116.726 120.400 0.112 0.000 2.419 163 D HA 0.204 4.844 4.640 -0.002 0.000 0.234 163 D C 0.685 177.048 176.300 0.104 0.000 1.014 163 D CA -1.086 52.988 54.000 0.124 0.000 0.919 163 D CB 0.888 41.736 40.800 0.079 0.000 1.366 163 D HN -0.217 nan 8.370 nan 0.000 0.490 164 K N 0.546 121.001 120.400 0.093 0.000 2.160 164 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 164 K C 1.711 178.155 176.600 -0.260 0.000 1.047 164 K CA 1.687 57.812 56.287 -0.270 0.000 0.930 164 K CB -0.618 31.703 32.500 -0.298 0.000 0.720 164 K HN 0.619 nan 8.250 nan 0.000 0.450 165 G N -0.455 108.264 108.800 -0.135 0.000 2.598 165 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.215 165 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.215 165 G C 1.161 175.921 174.900 -0.233 0.000 1.131 165 G CA 0.525 45.528 45.100 -0.161 0.000 0.785 165 G HN 0.379 nan 8.290 nan 0.000 0.539 166 A N -0.000 122.721 122.820 -0.165 0.000 2.345 166 A HA 0.445 4.764 4.320 -0.002 0.000 0.225 166 A C 1.903 179.345 177.584 -0.237 0.000 1.243 166 A CA -0.011 51.909 52.037 -0.195 0.000 0.875 166 A CB -0.039 19.024 19.000 0.105 0.000 0.929 166 A HN 0.282 nan 8.150 nan 0.000 0.502 167 L N 1.471 122.559 121.223 -0.226 0.000 2.013 167 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 167 L C 2.360 179.103 176.870 -0.212 0.000 1.073 167 L CA 2.881 57.633 54.840 -0.146 0.000 0.753 167 L CB -0.820 41.120 42.059 -0.199 0.000 0.890 167 L HN 0.682 nan 8.230 nan 0.000 0.432 168 E N -1.336 118.647 120.200 -0.362 0.000 2.097 168 E HA -0.310 4.039 4.350 -0.002 0.000 0.196 168 E C 2.176 178.650 176.600 -0.210 0.000 1.000 168 E CA 2.068 58.263 56.400 -0.341 0.000 0.804 168 E CB -1.034 28.413 29.700 -0.423 0.000 0.740 168 E HN 0.596 nan 8.360 nan 0.000 0.454 169 F N 1.535 121.441 119.950 -0.074 0.000 2.146 169 F HA -0.082 4.443 4.527 -0.002 0.000 0.298 169 F C 2.813 178.569 175.800 -0.073 0.000 1.096 169 F CA 0.291 58.255 58.000 -0.060 0.000 1.275 169 F CB -0.282 38.690 39.000 -0.048 0.000 1.008 169 F HN 0.124 nan 8.300 nan 0.000 0.480 170 A N 0.616 123.486 122.820 0.084 0.000 1.865 170 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 170 A C 2.188 179.687 177.584 -0.141 0.000 1.191 170 A CA 2.077 54.138 52.037 0.039 0.000 0.623 170 A CB -0.845 18.220 19.000 0.109 0.000 0.826 170 A HN 0.347 nan 8.150 nan 0.000 0.444 171 K N -1.024 119.070 120.400 -0.510 0.000 2.009 171 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 171 K C 2.094 178.472 176.600 -0.371 0.000 1.049 171 K CA 2.047 57.715 56.287 -1.033 0.000 0.929 171 K CB -0.528 31.334 32.500 -1.062 0.000 0.714 171 K HN 0.440 nan 8.250 nan 0.000 0.440 172 T N 0.868 115.323 114.554 -0.165 0.000 2.624 172 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 172 T C 1.894 176.609 174.700 0.024 0.000 1.041 172 T CA 1.796 63.878 62.100 -0.029 0.000 1.159 172 T CB -0.473 68.428 68.868 0.056 0.000 0.863 172 T HN 0.487 nan 8.240 nan 0.000 0.434 173 A N 0.785 123.656 122.820 0.085 0.000 1.933 173 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 173 A C 2.563 180.227 177.584 0.134 0.000 1.175 173 A CA 2.122 54.260 52.037 0.169 0.000 0.628 173 A CB -1.087 18.136 19.000 0.370 0.000 0.814 173 A HN 0.458 nan 8.150 nan 0.000 0.444 174 S N -0.549 115.213 115.700 0.103 0.000 2.374 174 S HA -0.254 4.215 4.470 -0.002 0.000 0.227 174 S C 2.092 176.753 174.600 0.103 0.000 1.037 174 S CA 2.153 60.435 58.200 0.137 0.000 1.024 174 S CB -0.308 62.996 63.200 0.174 0.000 0.861 174 S HN 0.605 nan 8.310 nan 0.000 0.456 175 K N 0.306 120.738 120.400 0.053 0.000 2.026 175 K HA 0.034 4.353 4.320 -0.002 0.000 0.208 175 K C 1.881 178.506 176.600 0.041 0.000 1.048 175 K CA 1.800 58.116 56.287 0.048 0.000 0.929 175 K CB -0.267 32.246 32.500 0.022 0.000 0.713 175 K HN 0.461 nan 8.250 nan 0.000 0.439 176 I N 0.718 121.310 120.570 0.036 0.000 2.756 176 I HA -0.193 3.977 4.170 -0.002 0.000 0.262 176 I C 1.278 177.400 176.117 0.009 0.000 1.225 176 I CA 0.816 62.129 61.300 0.020 0.000 1.472 176 I CB 0.072 38.083 38.000 0.019 0.000 1.094 176 I HN 0.145 nan 8.210 nan 0.000 0.454 177 L N -0.236 121.000 121.223 0.022 0.000 2.731 177 L HA 0.223 4.562 4.340 -0.002 0.000 0.240 177 L C 0.612 177.498 176.870 0.026 0.000 1.120 177 L CA 0.042 54.886 54.840 0.006 0.000 0.913 177 L CB -0.024 42.036 42.059 0.001 0.000 1.213 177 L HN 0.178 nan 8.230 nan 0.000 0.515 178 N N -0.471 118.256 118.700 0.045 0.000 2.778 178 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 178 N C 0.406 175.956 175.510 0.066 0.000 1.069 178 N CA 1.003 54.083 53.050 0.051 0.000 0.831 178 N CB -0.893 37.612 38.487 0.031 0.000 1.142 178 N HN 0.444 nan 8.380 nan 0.000 0.573 179 A N 0.593 123.464 122.820 0.085 0.000 2.240 179 A HA 0.507 4.826 4.320 -0.002 0.000 0.292 179 A C 0.441 178.108 177.584 0.138 0.000 1.121 179 A CA -0.284 51.812 52.037 0.098 0.000 0.851 179 A CB 0.657 19.721 19.000 0.106 0.000 1.167 179 A HN 0.241 nan 8.150 nan 0.000 0.503 180 E N -0.902 119.371 120.200 0.122 0.000 2.248 180 E HA 0.508 4.857 4.350 -0.002 0.000 0.272 180 E C -1.207 175.507 176.600 0.189 0.000 1.008 180 E CA -0.336 56.130 56.400 0.110 0.000 0.856 180 E CB 1.128 30.842 29.700 0.023 0.000 1.120 180 E HN 0.630 nan 8.360 nan 0.000 0.397 181 Y N -0.655 119.688 120.300 0.073 0.000 2.730 181 Y HA 0.831 5.380 4.550 -0.002 0.000 0.325 181 Y C -0.405 175.548 175.900 0.089 0.000 1.132 181 Y CA -0.968 57.185 58.100 0.087 0.000 1.206 181 Y CB 1.625 40.141 38.460 0.093 0.000 1.390 181 Y HN 0.528 nan 8.280 nan 0.000 0.555 182 D N -1.693 118.880 120.400 0.287 0.000 2.940 182 D HA 0.215 4.854 4.640 -0.002 0.000 0.304 182 D C -2.121 174.368 176.300 0.315 0.000 1.255 182 D CA -0.609 53.510 54.000 0.198 0.000 0.734 182 D CB 0.774 41.587 40.800 0.022 0.000 1.261 182 D HN 0.714 nan 8.370 nan 0.000 0.436 183 Y N -0.695 119.640 120.300 0.059 0.000 2.588 183 Y HA 0.713 5.262 4.550 -0.002 0.000 0.343 183 Y C -1.225 174.691 175.900 0.027 0.000 1.065 183 Y CA -1.291 56.838 58.100 0.048 0.000 1.038 183 Y CB 0.701 39.188 38.460 0.045 0.000 1.297 183 Y HN 0.340 nan 8.280 nan 0.000 0.467 184 L N 2.442 123.679 121.223 0.024 0.000 2.395 184 L HA 0.515 4.854 4.340 -0.002 0.000 0.269 184 L C 0.079 176.923 176.870 -0.043 0.000 1.133 184 L CA -0.292 54.509 54.840 -0.066 0.000 0.812 184 L CB 1.453 43.518 42.059 0.009 0.000 1.125 184 L HN 0.862 nan 8.230 nan 0.000 0.452 197 A N 6.387 129.180 122.820 -0.045 0.000 2.567 197 A HA 0.835 5.155 4.320 -0.002 0.000 0.291 197 A C -3.131 174.392 177.584 -0.101 0.000 1.048 197 A CA -1.065 50.939 52.037 -0.056 0.000 0.661 197 A CB 1.645 20.617 19.000 -0.048 0.000 1.288 197 A HN 0.295 nan 8.150 nan 0.000 0.424 198 P HA 0.059 nan 4.420 nan 0.000 0.267 198 P C 0.383 177.555 177.300 -0.213 0.000 1.209 198 P CA 0.071 63.078 63.100 -0.154 0.000 0.763 198 P CB 0.897 32.544 31.700 -0.087 0.000 0.816 199 K N 2.223 122.385 120.400 -0.397 0.000 2.228 199 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 199 K C 0.742 177.220 176.600 -0.203 0.000 1.045 199 K CA 1.842 57.892 56.287 -0.396 0.000 0.931 199 K CB 0.021 32.051 32.500 -0.784 0.000 0.727 199 K HN 0.501 nan 8.250 nan 0.000 0.458 200 T N -0.573 113.883 114.554 -0.162 0.000 3.444 200 T HA 0.219 4.568 4.350 -0.002 0.000 0.171 200 T C 0.396 175.052 174.700 -0.073 0.000 0.918 200 T CA -0.486 61.556 62.100 -0.097 0.000 0.974 200 T CB -0.229 68.588 68.868 -0.085 0.000 1.239 200 T HN -0.027 nan 8.240 nan 0.000 0.300 201 L N 2.206 123.390 121.223 -0.065 0.000 2.484 201 L HA 0.247 4.586 4.340 -0.002 0.000 0.297 201 L C -0.033 176.817 176.870 -0.033 0.000 1.292 201 L CA 0.255 55.071 54.840 -0.040 0.000 0.827 201 L CB -0.156 41.888 42.059 -0.025 0.000 1.077 201 L HN 0.438 nan 8.230 nan 0.000 0.560 202 D N -0.999 119.390 120.400 -0.018 0.000 2.649 202 D HA 0.464 5.104 4.640 -0.002 0.000 0.249 202 D C 0.279 176.579 176.300 -0.000 0.000 1.112 202 D CA -0.212 53.780 54.000 -0.013 0.000 0.850 202 D CB 2.074 42.867 40.800 -0.012 0.000 1.399 202 D HN 0.518 nan 8.370 nan 0.000 0.503 203 A N 3.507 126.328 122.820 0.003 0.000 2.119 203 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 203 A C 1.144 178.736 177.584 0.014 0.000 1.153 203 A CA 0.506 52.551 52.037 0.014 0.000 0.692 203 A CB -0.356 18.653 19.000 0.016 0.000 0.799 203 A HN 0.417 nan 8.150 nan 0.000 0.458 204 K N 1.484 121.889 120.400 0.008 0.000 2.476 204 K HA -0.091 4.228 4.320 -0.002 0.000 0.273 204 K C -0.397 176.210 176.600 0.011 0.000 1.056 204 K CA 1.173 57.465 56.287 0.008 0.000 1.150 204 K CB -1.025 31.477 32.500 0.004 0.000 0.838 204 K HN 0.468 nan 8.250 nan 0.000 0.486 205 D N 1.674 122.082 120.400 0.013 0.000 2.882 205 D HA -0.259 4.380 4.640 -0.002 0.000 0.229 205 D C -0.597 175.714 176.300 0.018 0.000 1.167 205 D CA 1.221 55.229 54.000 0.014 0.000 0.759 205 D CB -0.386 40.421 40.800 0.011 0.000 1.088 205 D HN 0.590 nan 8.370 nan 0.000 0.425 206 R N 0.147 120.661 120.500 0.023 0.000 2.803 206 R HA 0.463 4.802 4.340 -0.002 0.000 0.276 206 R C -0.634 175.690 176.300 0.040 0.000 0.978 206 R CA -1.017 55.101 56.100 0.030 0.000 0.939 206 R CB 1.257 31.576 30.300 0.031 0.000 1.179 206 R HN -0.079 nan 8.270 nan 0.000 0.472 207 D N 1.066 121.493 120.400 0.045 0.000 2.345 207 D HA 0.249 4.888 4.640 -0.002 0.000 0.247 207 D C -0.578 175.773 176.300 0.085 0.000 1.108 207 D CA 0.071 54.107 54.000 0.059 0.000 0.894 207 D CB 1.508 42.338 40.800 0.050 0.000 1.203 207 D HN 0.027 nan 8.370 nan 0.000 0.430 208 V N 2.701 122.680 119.914 0.108 0.000 2.656 208 V HA 0.356 4.475 4.120 -0.002 0.000 0.307 208 V C -0.774 175.454 176.094 0.223 0.000 1.051 208 V CA -0.973 61.411 62.300 0.139 0.000 0.893 208 V CB 1.877 33.757 31.823 0.095 0.000 0.999 208 V HN 0.341 nan 8.190 nan 0.000 0.426 209 F N 6.121 126.108 119.950 0.061 0.000 2.382 209 F HA 0.677 5.203 4.527 -0.001 0.000 0.361 209 F C -0.361 175.483 175.800 0.074 0.000 1.109 209 F CA -1.250 56.790 58.000 0.067 0.000 1.031 209 F CB 0.814 39.854 39.000 0.068 0.000 1.234 209 F HN 0.368 nan 8.300 nan 0.000 0.445 210 I N 7.154 127.547 120.570 -0.295 0.000 2.315 210 I HA 0.466 4.635 4.170 -0.002 0.000 0.291 210 I C -0.636 175.169 176.117 -0.520 0.000 1.006 210 I CA -1.028 60.099 61.300 -0.289 0.000 1.265 210 I CB 1.369 39.301 38.000 -0.113 0.000 1.387 210 I HN 0.344 nan 8.210 nan 0.000 0.475 211 V N 5.760 125.410 119.914 -0.439 0.000 2.680 211 V HA 0.630 4.749 4.120 -0.002 0.000 0.309 211 V C -1.337 174.707 176.094 -0.082 0.000 1.052 211 V CA -0.018 62.064 62.300 -0.363 0.000 0.908 211 V CB 2.214 33.798 31.823 -0.399 0.000 1.001 211 V HN 0.832 nan 8.190 nan 0.000 0.431 212 D N 2.279 122.632 120.400 -0.079 0.000 2.596 212 D HA 0.312 4.952 4.640 -0.002 0.000 0.262 212 D C 0.128 176.333 176.300 -0.157 0.000 1.210 212 D CA 0.093 54.125 54.000 0.053 0.000 0.873 212 D CB 2.394 43.223 40.800 0.048 0.000 1.408 212 D HN 0.644 nan 8.370 nan 0.000 0.441 213 D N 0.333 120.659 120.400 -0.122 0.000 2.162 213 D HA 0.013 4.652 4.640 -0.002 0.000 0.203 213 D C 0.754 177.018 176.300 -0.060 0.000 0.967 213 D CA 0.974 54.803 54.000 -0.284 0.000 0.840 213 D CB 0.655 41.387 40.800 -0.114 0.000 0.972 213 D HN 0.399 nan 8.370 nan 0.000 0.482 214 I N -0.090 120.506 120.570 0.043 0.000 2.769 214 I HA 0.376 4.545 4.170 -0.002 0.000 0.298 214 I C -0.736 175.373 176.117 -0.014 0.000 1.128 214 I CA -1.027 60.298 61.300 0.041 0.000 1.031 214 I CB 2.991 41.051 38.000 0.100 0.000 1.235 214 I HN -0.228 nan 8.210 nan 0.000 0.423 215 I N 3.536 124.066 120.570 -0.067 0.000 2.466 215 I HA 0.195 4.364 4.170 -0.002 0.000 0.279 215 I C 0.539 176.588 176.117 -0.114 0.000 1.033 215 I CA 0.143 61.395 61.300 -0.080 0.000 1.123 215 I CB 1.869 39.812 38.000 -0.095 0.000 1.237 215 I HN 0.641 nan 8.210 nan 0.000 0.460 216 S N 3.069 118.713 115.700 -0.094 0.000 2.339 216 S HA -0.064 4.405 4.470 -0.002 0.000 0.189 216 S C 1.972 176.518 174.600 -0.091 0.000 0.966 216 S CA 1.581 59.714 58.200 -0.112 0.000 0.925 216 S CB 0.046 63.192 63.200 -0.089 0.000 0.890 216 S HN 0.737 nan 8.310 nan 0.000 0.539 217 T N -2.199 112.315 114.554 -0.067 0.000 3.014 217 T HA 0.333 4.682 4.350 -0.002 0.000 0.263 217 T C 1.524 176.190 174.700 -0.058 0.000 1.078 217 T CA 1.350 63.417 62.100 -0.055 0.000 1.135 217 T CB -0.183 68.660 68.868 -0.041 0.000 0.895 217 T HN 1.220 nan 8.240 nan 0.000 0.480 218 G N 0.087 108.852 108.800 -0.059 0.000 2.175 218 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.244 218 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.244 218 G C 1.100 175.974 174.900 -0.044 0.000 0.982 218 G CA 0.075 45.138 45.100 -0.063 0.000 0.641 218 G HN 0.909 nan 8.290 nan 0.000 0.527 219 G N -0.054 108.727 108.800 -0.032 0.000 2.422 219 G HA2 0.024 3.983 3.960 -0.002 0.000 0.218 219 G HA3 0.024 3.983 3.960 -0.002 0.000 0.218 219 G C 1.647 176.540 174.900 -0.012 0.000 1.146 219 G CA 2.412 47.500 45.100 -0.020 0.000 0.769 219 G HN 0.621 nan 8.290 nan 0.000 0.547 220 T N 1.437 115.986 114.554 -0.009 0.000 2.674 220 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 220 T C 2.531 177.230 174.700 -0.002 0.000 1.039 220 T CA 1.282 63.384 62.100 0.003 0.000 1.150 220 T CB -0.180 68.695 68.868 0.012 0.000 0.864 220 T HN 0.030 nan 8.240 nan 0.000 0.427 221 M N 1.065 120.656 119.600 -0.015 0.000 2.099 221 M HA 0.052 4.531 4.480 -0.002 0.000 0.262 221 M C 2.922 179.212 176.300 -0.017 0.000 1.067 221 M CA 1.411 56.699 55.300 -0.020 0.000 1.124 221 M CB -1.485 31.092 32.600 -0.039 0.000 1.353 221 M HN 0.324 nan 8.290 nan 0.000 0.410 222 A N 0.087 122.893 122.820 -0.024 0.000 1.927 222 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 222 A C 2.327 179.908 177.584 -0.004 0.000 1.185 222 A CA 2.602 54.629 52.037 -0.017 0.000 0.639 222 A CB -1.257 17.730 19.000 -0.022 0.000 0.820 222 A HN 0.510 nan 8.150 nan 0.000 0.451 223 T N -0.062 114.490 114.554 -0.003 0.000 2.701 223 T HA 0.020 4.369 4.350 -0.002 0.000 0.263 223 T C 2.296 177.000 174.700 0.006 0.000 1.040 223 T CA 1.774 63.876 62.100 0.003 0.000 1.147 223 T CB -0.571 68.300 68.868 0.005 0.000 0.865 223 T HN 0.652 nan 8.240 nan 0.000 0.426 224 A N 1.060 123.884 122.820 0.007 0.000 1.865 224 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 224 A C 2.599 180.189 177.584 0.011 0.000 1.191 224 A CA 1.773 53.816 52.037 0.009 0.000 0.623 224 A CB -1.222 17.784 19.000 0.010 0.000 0.826 224 A HN 0.338 nan 8.150 nan 0.000 0.444 225 V N 0.103 120.023 119.914 0.010 0.000 2.255 225 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 225 V C 2.508 178.614 176.094 0.019 0.000 1.051 225 V CA 2.518 64.829 62.300 0.018 0.000 1.018 225 V CB -0.767 31.067 31.823 0.019 0.000 0.641 225 V HN 0.561 nan 8.190 nan 0.000 0.445 226 K N -0.423 119.987 120.400 0.015 0.000 2.020 226 K HA -0.233 4.086 4.320 -0.002 0.000 0.212 226 K C 2.183 178.791 176.600 0.013 0.000 1.050 226 K CA 2.057 58.353 56.287 0.015 0.000 0.929 226 K CB -0.471 32.036 32.500 0.012 0.000 0.714 226 K HN 0.430 nan 8.250 nan 0.000 0.443 227 L N 1.283 122.512 121.223 0.010 0.000 1.955 227 L HA -0.241 4.098 4.340 -0.002 0.000 0.213 227 L C 2.181 179.056 176.870 0.009 0.000 1.072 227 L CA 1.450 56.294 54.840 0.007 0.000 0.755 227 L CB -0.366 41.696 42.059 0.004 0.000 0.888 227 L HN 0.176 nan 8.230 nan 0.000 0.432 228 L N 0.049 121.279 121.223 0.012 0.000 2.051 228 L HA -0.291 4.048 4.340 -0.002 0.000 0.214 228 L C 2.842 179.723 176.870 0.018 0.000 1.076 228 L CA 1.347 56.196 54.840 0.015 0.000 0.758 228 L CB -0.749 41.323 42.059 0.022 0.000 0.890 228 L HN 0.300 nan 8.230 nan 0.000 0.433 229 K N -0.028 120.384 120.400 0.020 0.000 2.026 229 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 229 K C 1.957 178.567 176.600 0.016 0.000 1.048 229 K CA 1.279 57.579 56.287 0.022 0.000 0.929 229 K CB -0.302 32.212 32.500 0.024 0.000 0.713 229 K HN 0.382 nan 8.250 nan 0.000 0.439 230 E N 0.944 121.151 120.200 0.013 0.000 2.265 230 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 230 E C 1.198 177.803 176.600 0.007 0.000 0.996 230 E CA 0.808 57.214 56.400 0.009 0.000 0.832 230 E CB 0.189 29.894 29.700 0.007 0.000 0.756 230 E HN 0.324 nan 8.360 nan 0.000 0.491 231 Q N -1.125 118.679 119.800 0.007 0.000 2.320 231 Q HA 0.096 4.435 4.340 -0.002 0.000 0.201 231 Q C 0.655 176.659 176.000 0.008 0.000 0.910 231 Q CA 0.371 56.177 55.803 0.005 0.000 0.946 231 Q CB 0.894 29.634 28.738 0.002 0.000 1.062 231 Q HN 0.408 nan 8.270 nan 0.000 0.503 232 G N 0.739 109.545 108.800 0.011 0.000 2.137 232 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.237 232 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.237 232 G C 0.210 175.120 174.900 0.016 0.000 1.002 232 G CA 0.035 45.142 45.100 0.012 0.000 0.702 232 G HN 0.503 nan 8.290 nan 0.000 0.515 233 A N -0.683 122.149 122.820 0.020 0.000 2.406 233 A HA 0.715 5.034 4.320 -0.002 0.000 0.243 233 A C 1.115 178.716 177.584 0.029 0.000 1.082 233 A CA 1.107 53.160 52.037 0.027 0.000 0.786 233 A CB 0.515 19.534 19.000 0.032 0.000 1.029 233 A HN 0.460 nan 8.150 nan 0.000 0.495 234 K N 0.441 120.861 120.400 0.033 0.000 3.946 234 K HA 0.207 4.526 4.320 -0.002 0.000 0.173 234 K C 0.214 176.839 176.600 0.041 0.000 1.146 234 K CA -0.427 55.879 56.287 0.032 0.000 1.694 234 K CB -0.122 32.395 32.500 0.027 0.000 2.333 234 K HN 0.602 nan 8.250 nan 0.000 0.498 235 K N 2.107 122.534 120.400 0.044 0.000 2.349 235 K HA 0.202 4.521 4.320 -0.002 0.000 0.288 235 K C -0.901 175.745 176.600 0.076 0.000 1.058 235 K CA 0.064 56.384 56.287 0.054 0.000 0.953 235 K CB 0.131 32.658 32.500 0.045 0.000 0.997 235 K HN 0.275 nan 8.250 nan 0.000 0.477 236 I N 6.168 126.790 120.570 0.087 0.000 2.433 236 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 236 I C -0.295 175.905 176.117 0.138 0.000 1.001 236 I CA -0.888 60.477 61.300 0.108 0.000 1.119 236 I CB 1.697 39.748 38.000 0.084 0.000 1.289 236 I HN 0.482 nan 8.210 nan 0.000 0.438 237 I N 5.014 125.700 120.570 0.194 0.000 2.466 237 I HA 0.525 4.694 4.170 -0.002 0.000 0.289 237 I C -0.100 176.142 176.117 0.210 0.000 1.026 237 I CA -0.567 60.878 61.300 0.241 0.000 1.078 237 I CB 2.050 40.248 38.000 0.330 0.000 1.249 237 I HN 0.616 nan 8.210 nan 0.000 0.429 238 A N 5.353 128.245 122.820 0.119 0.000 2.276 238 A HA 0.904 5.223 4.320 -0.002 0.000 0.316 238 A C -0.391 177.199 177.584 0.010 0.000 1.229 238 A CA -0.324 51.716 52.037 0.005 0.000 0.851 238 A CB 1.051 20.041 19.000 -0.016 0.000 1.165 238 A HN 0.795 nan 8.150 nan 0.000 0.513 239 A N 0.997 123.760 122.820 -0.095 0.000 2.423 239 A HA 0.862 5.181 4.320 -0.002 0.000 0.304 239 A C -0.274 177.233 177.584 -0.128 0.000 1.104 239 A CA -0.029 51.980 52.037 -0.047 0.000 0.757 239 A CB 0.942 20.012 19.000 0.117 0.000 1.313 239 A HN 2.422 nan 8.150 nan 0.000 0.423 240 C N -0.743 118.484 119.300 -0.121 0.000 3.285 240 C HA 0.640 5.099 4.460 -0.002 0.000 0.325 240 C C 0.953 175.816 174.990 -0.212 0.000 1.304 240 C CA -0.184 58.730 59.018 -0.172 0.000 1.319 240 C CB 0.382 28.041 27.740 -0.135 0.000 1.640 240 C HN 0.764 nan 8.230 nan 0.000 0.477 241 V N 0.593 120.308 119.914 -0.332 0.000 2.283 241 V HA -0.018 4.102 4.120 -0.002 0.000 0.243 241 V C 1.026 176.848 176.094 -0.454 0.000 1.039 241 V CA 1.557 63.576 62.300 -0.467 0.000 1.016 241 V CB -0.674 30.705 31.823 -0.741 0.000 0.650 241 V HN 0.874 nan 8.190 nan 0.000 0.449 242 H N 1.681 120.708 119.070 -0.071 0.000 2.661 242 H HA 0.282 4.837 4.556 -0.001 0.000 0.290 242 H C -2.426 172.761 175.328 -0.236 0.000 1.082 242 H CA -2.480 53.504 56.048 -0.106 0.000 1.234 242 H CB 0.624 30.369 29.762 -0.028 0.000 1.387 242 H HN 0.293 nan 8.280 nan 0.000 0.476 243 P HA 0.025 nan 4.420 nan 0.000 0.225 243 P C 1.111 178.227 177.300 -0.307 0.000 1.813 243 P CA -0.137 62.868 63.100 -0.159 0.000 1.013 243 P CB 0.155 31.816 31.700 -0.065 0.000 1.961 244 V N 2.269 121.823 119.914 -0.600 0.000 2.392 244 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 244 V C 1.647 177.578 176.094 -0.272 0.000 1.059 244 V CA 0.946 62.750 62.300 -0.827 0.000 1.051 244 V CB -1.182 30.220 31.823 -0.702 0.000 0.658 244 V HN 0.404 nan 8.190 nan 0.000 0.455 245 L N 0.012 121.121 121.223 -0.190 0.000 3.995 245 L HA -0.220 4.119 4.340 -0.002 0.000 0.513 245 L C 0.082 176.911 176.870 -0.068 0.000 1.147 245 L CA 0.119 54.893 54.840 -0.109 0.000 0.703 245 L CB -1.608 40.400 42.059 -0.086 0.000 1.306 245 L HN 0.292 nan 8.230 nan 0.000 0.779 246 I N 1.217 121.745 120.570 -0.071 0.000 2.634 246 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 246 I C 1.782 177.880 176.117 -0.031 0.000 1.124 246 I CA 1.085 62.361 61.300 -0.040 0.000 1.417 246 I CB 0.825 38.799 38.000 -0.043 0.000 1.396 246 I HN 0.677 nan 8.210 nan 0.000 0.571 247 G N 5.509 114.299 108.800 -0.016 0.000 2.660 247 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.321 247 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.321 247 G C 0.445 175.336 174.900 -0.015 0.000 1.246 247 G CA 0.671 45.764 45.100 -0.012 0.000 1.000 247 G HN 0.887 nan 8.290 nan 0.000 0.550 248 D N 1.604 121.993 120.400 -0.018 0.000 2.370 248 D HA 0.560 5.199 4.640 -0.002 0.000 0.230 248 D C 1.967 178.240 176.300 -0.044 0.000 1.143 248 D CA 1.433 55.422 54.000 -0.018 0.000 0.834 248 D CB -0.356 40.440 40.800 -0.007 0.000 0.944 248 D HN 0.878 nan 8.370 nan 0.000 0.504 249 A N 1.036 123.820 122.820 -0.060 0.000 1.884 249 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 249 A C 2.217 179.709 177.584 -0.153 0.000 1.197 249 A CA 1.375 53.357 52.037 -0.092 0.000 0.637 249 A CB -0.900 18.044 19.000 -0.093 0.000 0.827 249 A HN 0.384 nan 8.150 nan 0.000 0.450 250 L N -0.395 120.716 121.223 -0.186 0.000 1.989 250 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 250 L C 2.692 179.317 176.870 -0.409 0.000 1.071 250 L CA 1.789 56.394 54.840 -0.392 0.000 0.749 250 L CB -0.642 41.251 42.059 -0.276 0.000 0.890 250 L HN 0.632 nan 8.230 nan 0.000 0.431 251 N N 0.507 119.147 118.700 -0.099 0.000 2.205 251 N HA -0.267 4.472 4.740 -0.002 0.000 0.186 251 N C 1.867 177.380 175.510 0.005 0.000 1.015 251 N CA 1.488 54.567 53.050 0.049 0.000 0.862 251 N CB 0.071 38.595 38.487 0.061 0.000 0.986 251 N HN 0.312 nan 8.380 nan 0.000 0.429 252 K N 0.626 120.992 120.400 -0.056 0.000 2.026 252 K HA -0.063 4.256 4.320 -0.002 0.000 0.208 252 K C 2.289 178.859 176.600 -0.050 0.000 1.048 252 K CA 0.935 57.197 56.287 -0.042 0.000 0.929 252 K CB -0.023 32.445 32.500 -0.053 0.000 0.713 252 K HN 0.173 nan 8.250 nan 0.000 0.439 253 L N -0.373 120.769 121.223 -0.135 0.000 2.056 253 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 253 L C 2.294 179.157 176.870 -0.012 0.000 1.078 253 L CA 1.285 56.052 54.840 -0.122 0.000 0.749 253 L CB -0.610 41.310 42.059 -0.231 0.000 0.901 253 L HN 0.292 nan 8.230 nan 0.000 0.433 254 Y N -0.118 120.189 120.300 0.011 0.000 2.224 254 Y HA -0.247 4.302 4.550 -0.002 0.000 0.289 254 Y C 2.933 178.841 175.900 0.013 0.000 1.146 254 Y CA 0.824 58.932 58.100 0.014 0.000 1.182 254 Y CB -0.121 38.347 38.460 0.013 0.000 0.983 254 Y HN 0.163 nan 8.280 nan 0.000 0.524 255 S N 0.037 115.834 115.700 0.162 0.000 2.368 255 S HA -0.178 4.291 4.470 -0.002 0.000 0.224 255 S C 2.242 176.883 174.600 0.069 0.000 1.029 255 S CA 0.830 59.087 58.200 0.094 0.000 0.988 255 S CB -0.487 62.751 63.200 0.063 0.000 0.838 255 S HN 0.507 nan 8.310 nan 0.000 0.462 256 A N 0.575 123.429 122.820 0.057 0.000 2.076 256 A HA 0.253 4.572 4.320 -0.002 0.000 0.220 256 A C 1.837 179.453 177.584 0.052 0.000 1.160 256 A CA 1.607 53.668 52.037 0.041 0.000 0.653 256 A CB -0.846 18.169 19.000 0.024 0.000 0.801 256 A HN 1.010 nan 8.150 nan 0.000 0.455 257 G N -2.154 106.692 108.800 0.078 0.000 2.192 257 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.193 257 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.193 257 G C 0.342 175.299 174.900 0.094 0.000 0.999 257 G CA 0.246 45.392 45.100 0.077 0.000 0.659 257 G HN 1.606 nan 8.290 nan 0.000 0.503 258 V N -0.756 119.230 119.914 0.121 0.000 3.032 258 V HA 0.593 4.712 4.120 -0.002 0.000 0.307 258 V C 1.442 177.632 176.094 0.160 0.000 1.097 258 V CA 1.175 63.557 62.300 0.136 0.000 1.191 258 V CB 1.425 33.334 31.823 0.144 0.000 0.964 258 V HN 0.264 nan 8.190 nan 0.000 0.494 259 E N 1.333 121.613 120.200 0.133 0.000 2.170 259 E HA 0.128 4.477 4.350 -0.002 0.000 0.191 259 E C 0.672 177.351 176.600 0.131 0.000 0.981 259 E CA 1.309 57.773 56.400 0.106 0.000 0.830 259 E CB 0.286 30.039 29.700 0.087 0.000 0.775 259 E HN 0.971 nan 8.360 nan 0.000 0.470 260 E N -1.326 118.989 120.200 0.190 0.000 2.388 260 E HA 0.360 4.710 4.350 -0.002 0.000 0.280 260 E C -1.726 175.016 176.600 0.236 0.000 1.019 260 E CA -0.693 55.847 56.400 0.234 0.000 0.806 260 E CB 1.511 31.331 29.700 0.200 0.000 1.246 260 E HN -0.113 nan 8.360 nan 0.000 0.443 261 V N 2.605 122.663 119.914 0.239 0.000 2.540 261 V HA 0.644 4.763 4.120 -0.002 0.000 0.302 261 V C -0.814 175.328 176.094 0.079 0.000 1.035 261 V CA -0.756 61.611 62.300 0.112 0.000 0.873 261 V CB 1.613 33.434 31.823 -0.003 0.000 0.992 261 V HN 0.475 nan 8.190 nan 0.000 0.428 262 V N 3.675 123.605 119.914 0.026 0.000 2.733 262 V HA 0.973 5.092 4.120 -0.002 0.000 0.306 262 V C 0.051 176.086 176.094 -0.098 0.000 1.084 262 V CA 0.435 62.691 62.300 -0.075 0.000 0.905 262 V CB 1.911 33.631 31.823 -0.170 0.000 1.010 262 V HN 1.045 nan 8.190 nan 0.000 0.424 263 G N 3.040 111.765 108.800 -0.125 0.000 2.818 263 G HA2 0.729 4.688 3.960 -0.002 0.000 0.286 263 G HA3 0.729 4.688 3.960 -0.002 0.000 0.286 263 G C -0.258 174.570 174.900 -0.119 0.000 1.364 263 G CA 0.050 45.082 45.100 -0.112 0.000 0.938 263 G HN 1.021 nan 8.290 nan 0.000 0.490 264 T N -2.421 112.073 114.554 -0.099 0.000 2.880 264 T HA 0.417 4.766 4.350 -0.002 0.000 0.279 264 T C 0.294 174.981 174.700 -0.021 0.000 0.990 264 T CA 0.263 62.319 62.100 -0.073 0.000 0.938 264 T CB 1.567 70.388 68.868 -0.079 0.000 1.206 264 T HN 0.462 nan 8.240 nan 0.000 0.573 265 D N -0.566 119.833 120.400 -0.003 0.000 2.561 265 D HA 0.083 4.722 4.640 -0.002 0.000 0.232 265 D C 1.467 177.801 176.300 0.056 0.000 1.198 265 D CA -0.086 53.926 54.000 0.020 0.000 0.826 265 D CB -0.602 40.203 40.800 0.009 0.000 0.992 265 D HN 0.680 nan 8.370 nan 0.000 0.490 266 T N -3.908 110.713 114.554 0.111 0.000 3.067 266 T HA 0.049 4.398 4.350 -0.002 0.000 0.257 266 T C 0.132 174.971 174.700 0.232 0.000 1.105 266 T CA 0.078 62.302 62.100 0.206 0.000 1.104 266 T CB -0.365 68.728 68.868 0.376 0.000 0.925 266 T HN 0.241 nan 8.240 nan 0.000 0.498 267 Y N 0.584 120.885 120.300 0.002 0.000 2.362 267 Y HA 0.507 5.056 4.550 -0.002 0.000 0.326 267 Y C -1.134 174.714 175.900 -0.087 0.000 1.083 267 Y CA -1.917 56.116 58.100 -0.111 0.000 1.073 267 Y CB 1.385 39.694 38.460 -0.252 0.000 1.211 267 Y HN 0.090 nan 8.280 nan 0.000 0.433 268 L N 6.338 127.475 121.223 -0.144 0.000 2.513 268 L HA 0.433 4.772 4.340 -0.002 0.000 0.272 268 L C -0.334 176.552 176.870 0.026 0.000 1.187 268 L CA 0.845 55.646 54.840 -0.066 0.000 0.895 268 L CB -0.093 41.889 42.059 -0.128 0.000 1.147 268 L HN 0.685 nan 8.230 nan 0.000 0.483 269 S N 1.865 117.591 115.700 0.044 0.000 2.688 269 S HA 0.452 4.921 4.470 -0.002 0.000 0.275 269 S C 0.229 174.844 174.600 0.026 0.000 1.175 269 S CA -0.740 57.491 58.200 0.052 0.000 0.818 269 S CB 0.919 64.157 63.200 0.064 0.000 1.157 269 S HN 0.616 nan 8.310 nan 0.000 0.482 270 E N 0.060 120.277 120.200 0.029 0.000 2.511 270 E HA 0.073 4.422 4.350 -0.002 0.000 0.196 270 E C 0.824 177.447 176.600 0.037 0.000 1.066 270 E CA 0.800 57.221 56.400 0.035 0.000 0.871 270 E CB 0.004 29.735 29.700 0.052 0.000 0.863 270 E HN 0.594 nan 8.360 nan 0.000 0.520 271 V N -2.783 117.144 119.914 0.022 0.000 2.925 271 V HA 0.261 4.380 4.120 -0.002 0.000 0.361 271 V C 0.196 176.267 176.094 -0.038 0.000 1.361 271 V CA -0.586 61.717 62.300 0.006 0.000 1.184 271 V CB 0.754 32.589 31.823 0.020 0.000 1.245 271 V HN -0.102 nan 8.190 nan 0.000 0.575 272 S N 1.635 117.318 115.700 -0.027 0.000 3.983 272 S HA 0.292 4.761 4.470 -0.002 0.000 0.194 272 S C 1.153 175.715 174.600 -0.064 0.000 1.464 272 S CA -0.280 57.895 58.200 -0.042 0.000 1.021 272 S CB 0.014 63.208 63.200 -0.010 0.000 1.424 272 S HN 0.728 nan 8.310 nan 0.000 0.473 273 K N 0.430 120.755 120.400 -0.126 0.000 2.296 273 K HA 0.075 4.394 4.320 -0.002 0.000 0.200 273 K C 0.312 176.817 176.600 -0.157 0.000 1.048 273 K CA 0.506 56.705 56.287 -0.147 0.000 0.966 273 K CB 0.177 32.527 32.500 -0.250 0.000 0.754 273 K HN 0.255 nan 8.250 nan 0.000 0.466 274 V N 1.036 120.836 119.914 -0.190 0.000 2.472 274 V HA 0.184 4.303 4.120 -0.002 0.000 0.290 274 V C -0.176 175.885 176.094 -0.056 0.000 1.037 274 V CA -0.820 61.410 62.300 -0.116 0.000 0.908 274 V CB 1.644 33.381 31.823 -0.142 0.000 0.985 274 V HN 0.057 nan 8.190 nan 0.000 0.454 275 S N 2.392 118.079 115.700 -0.022 0.000 2.565 275 S HA 0.447 4.916 4.470 -0.002 0.000 0.290 275 S C 0.539 175.131 174.600 -0.012 0.000 1.150 275 S CA -0.372 57.822 58.200 -0.011 0.000 1.058 275 S CB 1.690 64.891 63.200 0.001 0.000 1.032 275 S HN 0.863 nan 8.310 nan 0.000 0.510 276 V N 2.787 122.695 119.914 -0.010 0.000 3.542 276 V HA 0.423 4.542 4.120 -0.002 0.000 0.296 276 V C 1.861 177.947 176.094 -0.014 0.000 1.364 276 V CA 0.571 62.863 62.300 -0.013 0.000 1.118 276 V CB -0.906 30.913 31.823 -0.007 0.000 0.972 276 V HN 0.851 nan 8.190 nan 0.000 0.430 277 A N 1.617 124.429 122.820 -0.013 0.000 1.903 277 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 277 A C 2.126 179.692 177.584 -0.030 0.000 1.191 277 A CA 2.618 54.642 52.037 -0.022 0.000 0.638 277 A CB -0.553 18.431 19.000 -0.027 0.000 0.823 277 A HN 0.677 nan 8.150 nan 0.000 0.451 278 E N -0.623 119.560 120.200 -0.028 0.000 2.107 278 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 278 E C 1.940 178.521 176.600 -0.032 0.000 0.982 278 E CA 0.998 57.380 56.400 -0.031 0.000 0.809 278 E CB -0.262 29.422 29.700 -0.025 0.000 0.756 278 E HN 0.425 nan 8.360 nan 0.000 0.459 279 V N 1.585 121.482 119.914 -0.029 0.000 2.407 279 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 279 V C 2.193 178.261 176.094 -0.042 0.000 1.055 279 V CA 1.505 63.786 62.300 -0.033 0.000 1.049 279 V CB -0.407 31.399 31.823 -0.028 0.000 0.662 279 V HN 0.265 nan 8.190 nan 0.000 0.455 280 I N -0.559 119.988 120.570 -0.039 0.000 2.233 280 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 280 I C 2.409 178.495 176.117 -0.051 0.000 1.093 280 I CA 1.051 62.324 61.300 -0.046 0.000 1.380 280 I CB -0.413 37.566 38.000 -0.036 0.000 1.067 280 I HN 0.122 nan 8.210 nan 0.000 0.413 281 V N 1.083 120.970 119.914 -0.046 0.000 2.324 281 V HA -0.322 3.798 4.120 -0.002 0.000 0.250 281 V C 1.822 177.887 176.094 -0.048 0.000 1.060 281 V CA 2.038 64.310 62.300 -0.047 0.000 1.042 281 V CB -0.729 31.066 31.823 -0.046 0.000 0.650 281 V HN 0.440 nan 8.190 nan 0.000 0.450 282 D N -0.363 120.008 120.400 -0.049 0.000 2.350 282 D HA -0.040 4.599 4.640 -0.002 0.000 0.216 282 D C 1.802 178.064 176.300 -0.062 0.000 0.968 282 D CA 0.822 54.792 54.000 -0.051 0.000 0.894 282 D CB 0.070 40.842 40.800 -0.047 0.000 0.909 282 D HN 0.395 nan 8.370 nan 0.000 0.520 283 L N -0.099 121.082 121.223 -0.071 0.000 2.554 283 L HA 0.153 4.492 4.340 -0.002 0.000 0.225 283 L C 1.155 177.975 176.870 -0.082 0.000 1.104 283 L CA 0.003 54.789 54.840 -0.090 0.000 0.866 283 L CB 0.271 42.264 42.059 -0.111 0.000 1.047 283 L HN -0.099 nan 8.230 nan 0.000 0.468 284 L N 0.000 121.184 121.223 -0.066 0.000 2.949 284 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 284 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 284 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502